Molecule SMILES: O=C1ON=C(O1)C1CO1
Rotational constants A, B, C (GHz): 5.57214, 1.03012, 0.91742
Dipole moment mu (Debye): 4.0708
Isotropic polarizability alpha (Bohr^3): 56.9
HOMO energy (Hartree): -0.2934
LUMO energy (Hartree): -0.0439
HOMO-LUMO gap (Hartree): 0.2495
Electronic spatial extent r2 (Bohr^2): 1176.4372
Zero-point vibrational energy (Hartree): 0.076918
Internal energy at 0 K (Hartree): -509.742368
Internal energy at 298.15 K (Hartree): -509.735317
Enthalpy at 298.15 K (Hartree): -509.734373
Free energy at 298.15 K (Hartree): -509.774956
Heat capacity at 298.15 K (cal/mol K): 24.879
Atomization energy at 0 K (kcal/mol): -1262.7263205561
Atomization energy at 298.15 K (kcal/mol): -1268.966897561
Atomization enthalpy at 298.15 K (kcal/mol): -1275.484833544
Atomization free energy at 298.15 K (kcal/mol): -1179.642873938