Molecule SMILES: COCc1cnon1
Rotational constants A, B, C (GHz): 7.26545, 1.12777, 1.0008
Dipole moment mu (Debye): 4.2018
Isotropic polarizability alpha (Bohr^3): 59.71
HOMO energy (Hartree): -0.2775
LUMO energy (Hartree): -0.044
HOMO-LUMO gap (Hartree): 0.2334
Electronic spatial extent r2 (Bohr^2): 1115.9177
Zero-point vibrational energy (Hartree): 0.106617
Internal energy at 0 K (Hartree): -415.802122
Internal energy at 298.15 K (Hartree): -415.794642
Enthalpy at 298.15 K (Hartree): -415.793698
Free energy at 298.15 K (Hartree): -415.835263
Heat capacity at 298.15 K (cal/mol K): 25.329
Atomization energy at 0 K (kcal/mol): -1328.132838644
Atomization energy at 298.15 K (kcal/mol): -1335.881319776
Atomization enthalpy at 298.15 K (kcal/mol): -1343.585875278
Atomization free energy at 298.15 K (kcal/mol): -1234.671020675