Molecule SMILES: ON=C1C2OC2C1C=O
Rotational constants A, B, C (GHz): 1.93859, 1.80733, 1.02884
Dipole moment mu (Debye): 2.8753
Isotropic polarizability alpha (Bohr^3): 66.59
HOMO energy (Hartree): -0.2508
LUMO energy (Hartree): -0.0367
HOMO-LUMO gap (Hartree): 0.2141
Electronic spatial extent r2 (Bohr^2): 1094.1993
Zero-point vibrational energy (Hartree): 0.098337
Internal energy at 0 K (Hartree): -473.730014
Internal energy at 298.15 K (Hartree): -473.721924
Enthalpy at 298.15 K (Hartree): -473.72098
Free energy at 298.15 K (Hartree): -473.763326
Heat capacity at 298.15 K (cal/mol K): 29.142
Atomization energy at 0 K (kcal/mol): -1391.307307219
Atomization energy at 298.15 K (kcal/mol): -1398.67363537
Atomization enthalpy at 298.15 K (kcal/mol): -1406.377563363
Atomization free energy at 298.15 K (kcal/mol): -1295.563239017