Molecule SMILES: CC1CC1N1CC1C=O
Rotational constants A, B, C (GHz): 3.4851, 0.93969, 0.81387
Dipole moment mu (Debye): 2.8581
Isotropic polarizability alpha (Bohr^3): 83.19
HOMO energy (Hartree): -0.2375
LUMO energy (Hartree): -0.0282
HOMO-LUMO gap (Hartree): 0.2093
Electronic spatial extent r2 (Bohr^2): 1446.3458
Zero-point vibrational energy (Hartree): 0.169082
Internal energy at 0 K (Hartree): -403.1104
Internal energy at 298.15 K (Hartree): -403.101104
Enthalpy at 298.15 K (Hartree): -403.10016
Free energy at 298.15 K (Hartree): -403.145123
Heat capacity at 298.15 K (cal/mol K): 34.225
Atomization energy at 0 K (kcal/mol): -1902.3267914771
Atomization energy at 298.15 K (kcal/mol): -1914.2689152561
Atomization enthalpy at 298.15 K (kcal/mol): -1925.530819279
Atomization free energy at 298.15 K (kcal/mol): -1767.867300502