Molecule SMILES: CC1(CO)CN1C=O
Rotational constants A, B, C (GHz): 3.66275, 1.31627, 1.27072
Dipole moment mu (Debye): 2.2915
Isotropic polarizability alpha (Bohr^3): 66.15
HOMO energy (Hartree): -0.2553
LUMO energy (Hartree): -0.0039
HOMO-LUMO gap (Hartree): 0.2514
Electronic spatial extent r2 (Bohr^2): 1027.3808
Zero-point vibrational energy (Hartree): 0.140507
Internal energy at 0 K (Hartree): -400.991321
Internal energy at 298.15 K (Hartree): -400.982648
Enthalpy at 298.15 K (Hartree): -400.981704
Free energy at 298.15 K (Hartree): -401.02463
Heat capacity at 298.15 K (cal/mol K): 31.046
Atomization energy at 0 K (kcal/mol): -1595.1184653651
Atomization energy at 298.15 K (kcal/mol): -1604.784614001
Atomization enthalpy at 298.15 K (kcal/mol): -1614.268157518
Atomization free energy at 298.15 K (kcal/mol): -1482.013733169