Molecule SMILES: CN=C1OC(C=O)C1C
Rotational constants A, B, C (GHz): 2.59278, 1.21483, 0.99672
Dipole moment mu (Debye): 3.0382
Isotropic polarizability alpha (Bohr^3): 76.04
HOMO energy (Hartree): -0.2528
LUMO energy (Hartree): -0.0406
HOMO-LUMO gap (Hartree): 0.2122
Electronic spatial extent r2 (Bohr^2): 1259.3166
Zero-point vibrational energy (Hartree): 0.144988
Internal energy at 0 K (Hartree): -439.086724
Internal energy at 298.15 K (Hartree): -439.077032
Enthalpy at 298.15 K (Hartree): -439.076088
Free energy at 298.15 K (Hartree): -439.122197
Heat capacity at 298.15 K (cal/mol K): 33.32
Atomization energy at 0 K (kcal/mol): -1751.136655544
Atomization energy at 298.15 K (kcal/mol): -1761.052552762
Atomization enthalpy at 298.15 K (kcal/mol): -1771.128464775
Atomization free energy at 298.15 K (kcal/mol): -1630.262734419