Molecule SMILES: CC1C(C([O-])=O)C1(C)[NH3+]
Rotational constants A, B, C (GHz): 2.16601, 1.27885, 1.13751
Dipole moment mu (Debye): 14.6247
Isotropic polarizability alpha (Bohr^3): 79.44
HOMO energy (Hartree): -0.168
LUMO energy (Hartree): -0.0288
HOMO-LUMO gap (Hartree): 0.1392
Electronic spatial extent r2 (Bohr^2): 1214.9007
Zero-point vibrational energy (Hartree): 0.169611
Internal energy at 0 K (Hartree): -440.237448
Internal energy at 298.15 K (Hartree): -440.227524
Enthalpy at 298.15 K (Hartree): -440.22658
Free energy at 298.15 K (Hartree): -440.272023
Heat capacity at 298.15 K (cal/mol K): 36.666
Atomization energy at 0 K (kcal/mol): -1845.374702146
Atomization energy at 298.15 K (kcal/mol): -1856.9221227641
Atomization enthalpy at 298.15 K (kcal/mol): -1868.1840267871
Atomization free energy at 298.15 K (kcal/mol): -1710.566316167