Molecule SMILES: C[NH+]1C2CC1C2C([O-])=O
Rotational constants A, B, C (GHz): 2.7806, 1.49355, 1.34476
Dipole moment mu (Debye): 10.5733
Isotropic polarizability alpha (Bohr^3): 72.39
HOMO energy (Hartree): -0.1825
LUMO energy (Hartree): 0.0127
HOMO-LUMO gap (Hartree): 0.1952
Electronic spatial extent r2 (Bohr^2): 1021.9282
Zero-point vibrational energy (Hartree): 0.148396
Internal energy at 0 K (Hartree): -438.99721
Internal energy at 298.15 K (Hartree): -438.988966
Enthalpy at 298.15 K (Hartree): -438.988022
Free energy at 298.15 K (Hartree): -439.03081
Heat capacity at 298.15 K (cal/mol K): 30.517
Atomization energy at 0 K (kcal/mol): -1694.9658149181
Atomization energy at 298.15 K (kcal/mol): -1705.7903451681
Atomization enthalpy at 298.15 K (kcal/mol): -1715.866257181
Atomization free energy at 298.15 K (kcal/mol): -1572.916569436