Molecule SMILES: CNc1cocn1
Rotational constants A, B, C (GHz): 7.74692, 2.01171, 1.62084
Dipole moment mu (Debye): 1.601
Isotropic polarizability alpha (Bohr^3): 55.52
HOMO energy (Hartree): -0.1986
LUMO energy (Hartree): 0.0135
HOMO-LUMO gap (Hartree): 0.2122
Electronic spatial extent r2 (Bohr^2): 731.0147
Zero-point vibrational energy (Hartree): 0.103561
Internal energy at 0 K (Hartree): -340.656628
Internal energy at 298.15 K (Hartree): -340.650307
Enthalpy at 298.15 K (Hartree): -340.649363
Free energy at 298.15 K (Hartree): -340.686868
Heat capacity at 298.15 K (cal/mol K): 22.711
Atomization energy at 0 K (kcal/mol): -1277.357947909
Atomization energy at 298.15 K (kcal/mol): -1284.945159228
Atomization enthalpy at 298.15 K (kcal/mol): -1292.057346234
Atomization free energy at 298.15 K (kcal/mol): -1191.458868408