Molecule SMILES: CN=c1ocno1
Rotational constants A, B, C (GHz): 8.13715, 2.14346, 1.71455
Dipole moment mu (Debye): 1.1809
Isotropic polarizability alpha (Bohr^3): 50.1
HOMO energy (Hartree): -0.2483
LUMO energy (Hartree): -0.0165
HOMO-LUMO gap (Hartree): 0.2319
Electronic spatial extent r2 (Bohr^2): 680.6174
Zero-point vibrational energy (Hartree): 0.078092
Internal energy at 0 K (Hartree): -376.547304
Internal energy at 298.15 K (Hartree): -376.541009
Enthalpy at 298.15 K (Hartree): -376.540065
Free energy at 298.15 K (Hartree): -376.578657
Heat capacity at 298.15 K (cal/mol K): 20.968
Atomization energy at 0 K (kcal/mol): -1072.422921144
Atomization energy at 298.15 K (kcal/mol): -1078.2487147
Atomization enthalpy at 298.15 K (kcal/mol): -1084.174909696
Atomization free energy at 298.15 K (kcal/mol): -1000.33719726