Molecule SMILES: CNc1noc(=O)o1
Rotational constants A, B, C (GHz): 7.14836, 1.36272, 1.15398
Dipole moment mu (Debye): 5.6403
Isotropic polarizability alpha (Bohr^3): 53.04
HOMO energy (Hartree): -0.2485
LUMO energy (Hartree): 0.0196
HOMO-LUMO gap (Hartree): 0.2681
Electronic spatial extent r2 (Bohr^2): 959.8427
Zero-point vibrational energy (Hartree): 0.083748
Internal energy at 0 K (Hartree): -451.812125
Internal energy at 298.15 K (Hartree): -451.804959
Enthalpy at 298.15 K (Hartree): -451.804015
Free energy at 298.15 K (Hartree): -451.843888
Heat capacity at 298.15 K (cal/mol K): 24.85
Atomization energy at 0 K (kcal/mol): -1198.076578322
Atomization energy at 298.15 K (kcal/mol): -1204.244364283
Atomization enthalpy at 298.15 K (kcal/mol): -1210.762927775
Atomization free energy at 298.15 K (kcal/mol): -1116.864991051