Molecule SMILES: C[NH+]1CC2CC12C([O-])=O
Rotational constants A, B, C (GHz): 2.5689, 1.51255, 1.19939
Dipole moment mu (Debye): 4.8799
Isotropic polarizability alpha (Bohr^3): 72.63
HOMO energy (Hartree): -0.244
LUMO energy (Hartree): 0.0033
HOMO-LUMO gap (Hartree): 0.2473
Electronic spatial extent r2 (Bohr^2): 1082.7762
Zero-point vibrational energy (Hartree): 0.147702
Internal energy at 0 K (Hartree): -439.079269
Internal energy at 298.15 K (Hartree): -439.070961
Enthalpy at 298.15 K (Hartree): -439.070016
Free energy at 298.15 K (Hartree): -439.112149
Heat capacity at 298.15 K (cal/mol K): 31.465
Atomization energy at 0 K (kcal/mol): -1746.4585759491
Atomization energy at 298.15 K (kcal/mol): -1757.2429456231
Atomization enthalpy at 298.15 K (kcal/mol): -1767.318230127
Atomization free energy at 298.15 K (kcal/mol): -1623.9575239871