Molecule SMILES: COCc1ncon1
Rotational constants A, B, C (GHz): 7.22389, 1.13886, 1.04153
Dipole moment mu (Debye): 1.2358
Isotropic polarizability alpha (Bohr^3): 59.53
HOMO energy (Hartree): -0.2664
LUMO energy (Hartree): -0.0284
HOMO-LUMO gap (Hartree): 0.238
Electronic spatial extent r2 (Bohr^2): 1099.062
Zero-point vibrational energy (Hartree): 0.107339
Internal energy at 0 K (Hartree): -415.840236
Internal energy at 298.15 K (Hartree): -415.832861
Enthalpy at 298.15 K (Hartree): -415.831917
Free energy at 298.15 K (Hartree): -415.872957
Heat capacity at 298.15 K (cal/mol K): 24.996
Atomization energy at 0 K (kcal/mol): -1352.04971667
Atomization energy at 298.15 K (kcal/mol): -1359.864086247
Atomization enthalpy at 298.15 K (kcal/mol): -1367.568641749
Atomization free energy at 298.15 K (kcal/mol): -1258.324344921