Molecule SMILES: CC(=NO)CNC(=O)C
Rotational constants A, B, C (GHz): 3.9506, 0.74343, 0.71351
Dipole moment mu (Debye): 3.0254
Isotropic polarizability alpha (Bohr^3): 77.38
HOMO energy (Hartree): -0.2431
LUMO energy (Hartree): 0.0046
HOMO-LUMO gap (Hartree): 0.2477
Electronic spatial extent r2 (Bohr^2): 1630.2493
Zero-point vibrational energy (Hartree): 0.156238
Internal energy at 0 K (Hartree): -456.34554
Internal energy at 298.15 K (Hartree): -456.334617
Enthalpy at 298.15 K (Hartree): -456.333673
Free energy at 298.15 K (Hartree): -456.38398
Heat capacity at 298.15 K (cal/mol K): 37.315
Atomization energy at 0 K (kcal/mol): -1764.5992336301
Atomization energy at 298.15 K (kcal/mol): -1774.630592504
Atomization enthalpy at 298.15 K (kcal/mol): -1785.299500522
Atomization free energy at 298.15 K (kcal/mol): -1638.593543903