Molecule SMILES: CC(=NO)C(=O)N(C)C
Rotational constants A, B, C (GHz): 2.67009, 1.14608, 0.86838
Dipole moment mu (Debye): 3.1733
Isotropic polarizability alpha (Bohr^3): 78.49
HOMO energy (Hartree): -0.2378
LUMO energy (Hartree): -0.0263
HOMO-LUMO gap (Hartree): 0.2115
Electronic spatial extent r2 (Bohr^2): 1363.0391
Zero-point vibrational energy (Hartree): 0.156176
Internal energy at 0 K (Hartree): -456.330756
Internal energy at 298.15 K (Hartree): -456.319924
Enthalpy at 298.15 K (Hartree): -456.31898
Free energy at 298.15 K (Hartree): -456.367317
Heat capacity at 298.15 K (cal/mol K): 37.254
Atomization energy at 0 K (kcal/mol): -1755.3221405741
Atomization energy at 298.15 K (kcal/mol): -1765.410602767
Atomization enthalpy at 298.15 K (kcal/mol): -1776.079510785
Atomization free energy at 298.15 K (kcal/mol): -1628.137361436