Molecule SMILES: Cn1cnoc1=O
Rotational constants A, B, C (GHz): 4.22483, 3.47878, 1.93127
Dipole moment mu (Debye): 5.2127
Isotropic polarizability alpha (Bohr^3): 47.81
HOMO energy (Hartree): -0.2562
LUMO energy (Hartree): -0.0109
HOMO-LUMO gap (Hartree): 0.2452
Electronic spatial extent r2 (Bohr^2): 608.0715
Zero-point vibrational energy (Hartree): 0.079273
Internal energy at 0 K (Hartree): -376.591176
Internal energy at 298.15 K (Hartree): -376.585148
Enthalpy at 298.15 K (Hartree): -376.584204
Free energy at 298.15 K (Hartree): -376.621335
Heat capacity at 298.15 K (cal/mol K): 20.711
Atomization energy at 0 K (kcal/mol): -1099.952995992
Atomization energy at 298.15 K (kcal/mol): -1105.946334451
Atomization enthalpy at 298.15 K (kcal/mol): -1111.872529447
Atomization free energy at 298.15 K (kcal/mol): -1027.118026362