Molecule SMILES: CC(C)C12CN1CC2=O
Rotational constants A, B, C (GHz): 2.46352, 1.49237, 1.09039
Dipole moment mu (Debye): 1.9705
Isotropic polarizability alpha (Bohr^3): 79.85
HOMO energy (Hartree): -0.2427
LUMO energy (Hartree): -0.0202
HOMO-LUMO gap (Hartree): 0.2225
Electronic spatial extent r2 (Bohr^2): 1175.5277
Zero-point vibrational energy (Hartree): 0.169633
Internal energy at 0 K (Hartree): -403.131736
Internal energy at 298.15 K (Hartree): -403.122628
Enthalpy at 298.15 K (Hartree): -403.121684
Free energy at 298.15 K (Hartree): -403.165651
Heat capacity at 298.15 K (cal/mol K): 34.281
Atomization energy at 0 K (kcal/mol): -1915.715323501
Atomization energy at 298.15 K (kcal/mol): -1927.7754189721
Atomization enthalpy at 298.15 K (kcal/mol): -1939.037322995
Atomization free energy at 298.15 K (kcal/mol): -1780.7488052541