Molecule SMILES: CC(=NO)CN(C)C=O
Rotational constants A, B, C (GHz): 2.94231, 0.87465, 0.77011
Dipole moment mu (Debye): 3.6853
Isotropic polarizability alpha (Bohr^3): 77.12
HOMO energy (Hartree): -0.2434
LUMO energy (Hartree): -0.0027
HOMO-LUMO gap (Hartree): 0.2406
Electronic spatial extent r2 (Bohr^2): 1510.8034
Zero-point vibrational energy (Hartree): 0.156442
Internal energy at 0 K (Hartree): -456.326838
Internal energy at 298.15 K (Hartree): -456.316176
Enthalpy at 298.15 K (Hartree): -456.315232
Free energy at 298.15 K (Hartree): -456.36463
Heat capacity at 298.15 K (cal/mol K): 36.538
Atomization energy at 0 K (kcal/mol): -1752.863560312
Atomization energy at 298.15 K (kcal/mol): -1763.058699035
Atomization enthalpy at 298.15 K (kcal/mol): -1773.727607053
Atomization free energy at 298.15 K (kcal/mol): -1626.451244753