Molecule SMILES: OC1C=CC2NC2C1O
Rotational constants A, B, C (GHz): 2.41439, 1.82765, 1.39345
Dipole moment mu (Debye): 3.2552
Isotropic polarizability alpha (Bohr^3): 71.76
HOMO energy (Hartree): -0.241
LUMO energy (Hartree): -0.0087
HOMO-LUMO gap (Hartree): 0.2324
Electronic spatial extent r2 (Bohr^2): 974.4191
Zero-point vibrational energy (Hartree): 0.150541
Internal energy at 0 K (Hartree): -439.067034
Internal energy at 298.15 K (Hartree): -439.059669
Enthalpy at 298.15 K (Hartree): -439.058725
Free energy at 298.15 K (Hartree): -439.09839
Heat capacity at 298.15 K (cal/mol K): 30.299
Atomization energy at 0 K (kcal/mol): -1738.781003334
Atomization energy at 298.15 K (kcal/mol): -1750.157113995
Atomization enthalpy at 298.15 K (kcal/mol): -1760.233026008
Atomization free energy at 298.15 K (kcal/mol): -1615.3236276561