Molecule SMILES: CN1C2CC(C)(C2)C1=O
Rotational constants A, B, C (GHz): 2.58982, 1.72292, 1.2539
Dipole moment mu (Debye): 3.452
Isotropic polarizability alpha (Bohr^3): 79.86
HOMO energy (Hartree): -0.227
LUMO energy (Hartree): 0.0303
HOMO-LUMO gap (Hartree): 0.2573
Electronic spatial extent r2 (Bohr^2): 1071.0649
Zero-point vibrational energy (Hartree): 0.171444
Internal energy at 0 K (Hartree): -403.168631
Internal energy at 298.15 K (Hartree): -403.159939
Enthalpy at 298.15 K (Hartree): -403.158995
Free energy at 298.15 K (Hartree): -403.201883
Heat capacity at 298.15 K (cal/mol K): 32.852
Atomization energy at 0 K (kcal/mol): -1938.867268056
Atomization energy at 298.15 K (kcal/mol): -1951.1884072711
Atomization enthalpy at 298.15 K (kcal/mol): -1962.450311294
Atomization free energy at 298.15 K (kcal/mol): -1803.484711342