Molecule SMILES: CCC1C2C(CN12)C=O
Rotational constants A, B, C (GHz): 4.25307, 0.86172, 0.84287
Dipole moment mu (Debye): 2.4622
Isotropic polarizability alpha (Bohr^3): 80.32
HOMO energy (Hartree): -0.2416
LUMO energy (Hartree): -0.0273
HOMO-LUMO gap (Hartree): 0.2143
Electronic spatial extent r2 (Bohr^2): 1449.1827
Zero-point vibrational energy (Hartree): 0.17016
Internal energy at 0 K (Hartree): -403.109131
Internal energy at 298.15 K (Hartree): -403.100133
Enthalpy at 298.15 K (Hartree): -403.099189
Free energy at 298.15 K (Hartree): -403.143526
Heat capacity at 298.15 K (cal/mol K): 33.086
Atomization energy at 0 K (kcal/mol): -1901.5304825561
Atomization energy at 298.15 K (kcal/mol): -1913.6596040171
Atomization enthalpy at 298.15 K (kcal/mol): -1924.92150804
Atomization free energy at 298.15 K (kcal/mol): -1766.8651686291