Molecule SMILES: CC(C=O)C1CN1C
Rotational constants A, B, C (GHz): 2.75442, 1.65659, 1.1541
Dipole moment mu (Debye): 2.5356
Isotropic polarizability alpha (Bohr^3): 72.55
HOMO energy (Hartree): -0.2306
LUMO energy (Hartree): -0.0239
HOMO-LUMO gap (Hartree): 0.2067
Electronic spatial extent r2 (Bohr^2): 1071.7604
Zero-point vibrational energy (Hartree): 0.162918
Internal energy at 0 K (Hartree): -365.038145
Internal energy at 298.15 K (Hartree): -365.028891
Enthalpy at 298.15 K (Hartree): -365.027946
Free energy at 298.15 K (Hartree): -365.07264
Heat capacity at 298.15 K (cal/mol K): 32.625
Atomization energy at 0 K (kcal/mol): -1760.83417963
Atomization energy at 298.15 K (kcal/mol): -1771.913478534
Atomization enthalpy at 298.15 K (kcal/mol): -1782.582386552
Atomization free energy at 298.15 K (kcal/mol): -1635.358735008