Molecule SMILES: c1cnoc1C=O
Rotational constants A, B, C (GHz): 8.50411, 2.09995, 1.68409
Dipole moment mu (Debye): 4.4753
Isotropic polarizability alpha (Bohr^3): 52.01
HOMO energy (Hartree): -0.2768
LUMO energy (Hartree): -0.0867
HOMO-LUMO gap (Hartree): 0.19
Electronic spatial extent r2 (Bohr^2): 661.4002
Zero-point vibrational energy (Hartree): 0.067276
Internal energy at 0 K (Hartree): -359.31042
Internal energy at 298.15 K (Hartree): -359.304948
Enthalpy at 298.15 K (Hartree): -359.304004
Free energy at 298.15 K (Hartree): -359.33994
Heat capacity at 298.15 K (cal/mol K): 18.973
Atomization energy at 0 K (kcal/mol): -1072.7228704461
Atomization energy at 298.15 K (kcal/mol): -1078.1771786741
Atomization enthalpy at 298.15 K (kcal/mol): -1083.510377665
Atomization free energy at 298.15 K (kcal/mol): -1006.48051037