Molecule SMILES: CC1CC1(C=O)C1CN1
Rotational constants A, B, C (GHz): 2.58491, 1.23402, 1.05069
Dipole moment mu (Debye): 1.264
Isotropic polarizability alpha (Bohr^3): 80.85
HOMO energy (Hartree): -0.2411
LUMO energy (Hartree): -0.0323
HOMO-LUMO gap (Hartree): 0.2088
Electronic spatial extent r2 (Bohr^2): 1241.8227
Zero-point vibrational energy (Hartree): 0.169961
Internal energy at 0 K (Hartree): -403.117566
Internal energy at 298.15 K (Hartree): -403.108403
Enthalpy at 298.15 K (Hartree): -403.107459
Free energy at 298.15 K (Hartree): -403.151379
Heat capacity at 298.15 K (cal/mol K): 34.397
Atomization energy at 0 K (kcal/mol): -1906.8235209711
Atomization energy at 298.15 K (kcal/mol): -1918.8491034471
Atomization enthalpy at 298.15 K (kcal/mol): -1930.11100747
Atomization free energy at 298.15 K (kcal/mol): -1771.7929968061