Molecule SMILES: CC1(C)NC1(C)CC=O
Rotational constants A, B, C (GHz): 3.12656, 0.96896, 0.84782
Dipole moment mu (Debye): 2.8014
Isotropic polarizability alpha (Bohr^3): 83.78
HOMO energy (Hartree): -0.2397
LUMO energy (Hartree): -0.0243
HOMO-LUMO gap (Hartree): 0.2154
Electronic spatial extent r2 (Bohr^2): 1443.6509
Zero-point vibrational energy (Hartree): 0.190231
Internal energy at 0 K (Hartree): -404.343093
Internal energy at 298.15 K (Hartree): -404.332204
Enthalpy at 298.15 K (Hartree): -404.33126
Free energy at 298.15 K (Hartree): -404.379369
Heat capacity at 298.15 K (cal/mol K): 39.186
Atomization energy at 0 K (kcal/mol): -2048.0011233
Atomization energy at 298.15 K (kcal/mol): -2060.7207307301
Atomization enthalpy at 298.15 K (kcal/mol): -2073.168626763
Atomization free energy at 298.15 K (kcal/mol): -1901.14519203