Molecule SMILES: c1cocnc1=O
Rotational constants A, B, C (GHz): 6.05207, 2.8452, 1.93535
Dipole moment mu (Debye): 4.7817
Isotropic polarizability alpha (Bohr^3): 49.87
HOMO energy (Hartree): -0.2557
LUMO energy (Hartree): -0.0481
HOMO-LUMO gap (Hartree): 0.2076
Electronic spatial extent r2 (Bohr^2): 587.4329
Zero-point vibrational energy (Hartree): 0.068731
Internal energy at 0 K (Hartree): -359.354596
Internal energy at 298.15 K (Hartree): -359.349462
Enthalpy at 298.15 K (Hartree): -359.348518
Free energy at 298.15 K (Hartree): -359.383694
Heat capacity at 298.15 K (cal/mol K): 18.555
Atomization energy at 0 K (kcal/mol): -1100.4437080301
Atomization energy at 298.15 K (kcal/mol): -1106.1101143
Atomization enthalpy at 298.15 K (kcal/mol): -1111.443313291
Atomization free energy at 298.15 K (kcal/mol): -1033.936539156