Molecule SMILES: CC(C)C(=O)C1CN1C
Rotational constants A, B, C (GHz): 2.96552, 1.01143, 0.96006
Dipole moment mu (Debye): 1.5729
Isotropic polarizability alpha (Bohr^3): 84.59
HOMO energy (Hartree): -0.225
LUMO energy (Hartree): -0.0243
HOMO-LUMO gap (Hartree): 0.2006
Electronic spatial extent r2 (Bohr^2): 1395.8899
Zero-point vibrational energy (Hartree): 0.19174
Internal energy at 0 K (Hartree): -404.342101
Internal energy at 298.15 K (Hartree): -404.331641
Enthalpy at 298.15 K (Hartree): -404.330697
Free energy at 298.15 K (Hartree): -404.377983
Heat capacity at 298.15 K (cal/mol K): 37.88
Atomization energy at 0 K (kcal/mol): -2047.3786343721
Atomization energy at 298.15 K (kcal/mol): -2060.367443163
Atomization enthalpy at 298.15 K (kcal/mol): -2072.815339196
Atomization free energy at 298.15 K (kcal/mol): -1900.275464556