Molecule SMILES: N=C1CC(O1)C=O
Rotational constants A, B, C (GHz): 6.39686, 1.89294, 1.7147
Dipole moment mu (Debye): 3.3779
Isotropic polarizability alpha (Bohr^3): 52.74
HOMO energy (Hartree): -0.2656
LUMO energy (Hartree): -0.0433
HOMO-LUMO gap (Hartree): 0.2222
Electronic spatial extent r2 (Bohr^2): 716.6084
Zero-point vibrational energy (Hartree): 0.089255
Internal energy at 0 K (Hartree): -360.512026
Internal energy at 298.15 K (Hartree): -360.505631
Enthalpy at 298.15 K (Hartree): -360.504687
Free energy at 298.15 K (Hartree): -360.542899
Heat capacity at 298.15 K (cal/mol K): 22.203
Atomization energy at 0 K (kcal/mol): -1198.889829986
Atomization energy at 298.15 K (kcal/mol): -1205.542052895
Atomization enthalpy at 298.15 K (kcal/mol): -1212.061243896
Atomization free energy at 298.15 K (kcal/mol): -1120.125527815