Molecule SMILES: CCC1CC2(CN12)C=O
Rotational constants A, B, C (GHz): 4.4653, 0.93214, 0.86276
Dipole moment mu (Debye): 3.0457
Isotropic polarizability alpha (Bohr^3): 81.41
HOMO energy (Hartree): -0.2438
LUMO energy (Hartree): -0.0305
HOMO-LUMO gap (Hartree): 0.2133
Electronic spatial extent r2 (Bohr^2): 1395.3419
Zero-point vibrational energy (Hartree): 0.169935
Internal energy at 0 K (Hartree): -403.120062
Internal energy at 298.15 K (Hartree): -403.111026
Enthalpy at 298.15 K (Hartree): -403.110082
Free energy at 298.15 K (Hartree): -403.15407
Heat capacity at 298.15 K (cal/mol K): 33.553
Atomization energy at 0 K (kcal/mol): -1908.3897834351
Atomization energy at 298.15 K (kcal/mol): -1920.4950595541
Atomization enthalpy at 298.15 K (kcal/mol): -1931.756963577
Atomization free energy at 298.15 K (kcal/mol): -1773.4816235251