Molecule SMILES: CC(CNC=O)C1CO1
Rotational constants A, B, C (GHz): 3.96026, 0.77771, 0.71561
Dipole moment mu (Debye): 3.0949
Isotropic polarizability alpha (Bohr^3): 76.71
HOMO energy (Hartree): -0.2526
LUMO energy (Hartree): 0.03
HOMO-LUMO gap (Hartree): 0.2826
Electronic spatial extent r2 (Bohr^2): 1590.6916
Zero-point vibrational energy (Hartree): 0.169529
Internal energy at 0 K (Hartree): -440.28999
Internal energy at 298.15 K (Hartree): -440.279941
Enthalpy at 298.15 K (Hartree): -440.278996
Free energy at 298.15 K (Hartree): -440.326525
Heat capacity at 298.15 K (cal/mol K): 35.17
Atomization energy at 0 K (kcal/mol): -1878.345280024
Atomization energy at 298.15 K (kcal/mol): -1889.814262017
Atomization enthalpy at 298.15 K (kcal/mol): -1901.075538531
Atomization free energy at 298.15 K (kcal/mol): -1744.766811685