Molecule SMILES: CC1(CC([O-])=O)CC1[NH3+]
Rotational constants A, B, C (GHz): 2.76921, 1.08959, 0.98373
Dipole moment mu (Debye): 5.7001
Isotropic polarizability alpha (Bohr^3): 75.19
HOMO energy (Hartree): -0.2416
LUMO energy (Hartree): 0.0194
HOMO-LUMO gap (Hartree): 0.261
Electronic spatial extent r2 (Bohr^2): 1288.9204
Zero-point vibrational energy (Hartree): 0.169872
Internal energy at 0 K (Hartree): -440.301913
Internal energy at 298.15 K (Hartree): -440.292095
Enthalpy at 298.15 K (Hartree): -440.29115
Free energy at 298.15 K (Hartree): -440.336714
Heat capacity at 298.15 K (cal/mol K): 36.526
Atomization energy at 0 K (kcal/mol): -1885.8270698311
Atomization energy at 298.15 K (kcal/mol): -1897.4410064031
Atomization enthalpy at 298.15 K (kcal/mol): -1908.7022829171
Atomization free energy at 298.15 K (kcal/mol): -1751.160500886