Molecule SMILES: CC1CC2N1C2(C)C=O
Rotational constants A, B, C (GHz): 3.76466, 1.04217, 1.00093
Dipole moment mu (Debye): 3.447
Isotropic polarizability alpha (Bohr^3): 80.91
HOMO energy (Hartree): -0.2408
LUMO energy (Hartree): -0.0227
HOMO-LUMO gap (Hartree): 0.2181
Electronic spatial extent r2 (Bohr^2): 1281.2441
Zero-point vibrational energy (Hartree): 0.169257
Internal energy at 0 K (Hartree): -403.121822
Internal energy at 298.15 K (Hartree): -403.112702
Enthalpy at 298.15 K (Hartree): -403.111757
Free energy at 298.15 K (Hartree): -403.155453
Heat capacity at 298.15 K (cal/mol K): 34.282
Atomization energy at 0 K (kcal/mol): -1909.494199275
Atomization energy at 298.15 K (kcal/mol): -1921.5467646381
Atomization enthalpy at 298.15 K (kcal/mol): -1932.808041152
Atomization free energy at 298.15 K (kcal/mol): -1774.3494684721