Molecule SMILES: CC12CN1C1(CC21)C=O
Rotational constants A, B, C (GHz): 3.48851, 1.21902, 1.1811
Dipole moment mu (Debye): 3.4517
Isotropic polarizability alpha (Bohr^3): 78
HOMO energy (Hartree): -0.2316
LUMO energy (Hartree): -0.0297
HOMO-LUMO gap (Hartree): 0.2019
Electronic spatial extent r2 (Bohr^2): 1124.125
Zero-point vibrational energy (Hartree): 0.146094
Internal energy at 0 K (Hartree): -401.880954
Internal energy at 298.15 K (Hartree): -401.872758
Enthalpy at 298.15 K (Hartree): -401.871813
Free energy at 298.15 K (Hartree): -401.91345
Heat capacity at 298.15 K (cal/mol K): 31.709
Atomization energy at 0 K (kcal/mol): -1758.689981377
Atomization energy at 298.15 K (kcal/mol): -1769.545259568
Atomization enthalpy at 298.15 K (kcal/mol): -1779.620544072
Atomization free energy at 298.15 K (kcal/mol): -1636.203989631