Molecule SMILES: CC12CN1C1CC21C=O
Rotational constants A, B, C (GHz): 2.95634, 1.52393, 1.15708
Dipole moment mu (Debye): 2.7092
Isotropic polarizability alpha (Bohr^3): 77.74
HOMO energy (Hartree): -0.2303
LUMO energy (Hartree): -0.0282
HOMO-LUMO gap (Hartree): 0.2021
Electronic spatial extent r2 (Bohr^2): 1073.3843
Zero-point vibrational energy (Hartree): 0.14623
Internal energy at 0 K (Hartree): -401.878664
Internal energy at 298.15 K (Hartree): -401.870522
Enthalpy at 298.15 K (Hartree): -401.869578
Free energy at 298.15 K (Hartree): -401.911024
Heat capacity at 298.15 K (cal/mol K): 31.649
Atomization energy at 0 K (kcal/mol): -1757.2529857671
Atomization energy at 298.15 K (kcal/mol): -1768.1421494441
Atomization enthalpy at 298.15 K (kcal/mol): -1778.218061457
Atomization free energy at 298.15 K (kcal/mol): -1634.681652797