Molecule SMILES: CN1CC(C)(C=O)C1=O
Rotational constants A, B, C (GHz): 2.27665, 1.3297, 1.19289
Dipole moment mu (Debye): 3.2242
Isotropic polarizability alpha (Bohr^3): 75.27
HOMO energy (Hartree): -0.2468
LUMO energy (Hartree): -0.0348
HOMO-LUMO gap (Hartree): 0.212
Electronic spatial extent r2 (Bohr^2): 1164.7059
Zero-point vibrational energy (Hartree): 0.145367
Internal energy at 0 K (Hartree): -439.121267
Internal energy at 298.15 K (Hartree): -439.111489
Enthalpy at 298.15 K (Hartree): -439.110545
Free energy at 298.15 K (Hartree): -439.156267
Heat capacity at 298.15 K (cal/mol K): 33.812
Atomization energy at 0 K (kcal/mol): -1772.812698931
Atomization energy at 298.15 K (kcal/mol): -1782.6746303751
Atomization enthalpy at 298.15 K (kcal/mol): -1792.750542388
Atomization free energy at 298.15 K (kcal/mol): -1651.6419660491