Molecule SMILES: OC1C=CC2NC2C=C1
Rotational constants A, B, C (GHz): 2.37277, 1.82332, 1.53412
Dipole moment mu (Debye): 3.5401
Isotropic polarizability alpha (Bohr^3): 77.87
HOMO energy (Hartree): -0.2372
LUMO energy (Hartree): -0.0013
HOMO-LUMO gap (Hartree): 0.2359
Electronic spatial extent r2 (Bohr^2): 958.3835
Zero-point vibrational energy (Hartree): 0.150762
Internal energy at 0 K (Hartree): -401.921194
Internal energy at 298.15 K (Hartree): -401.913989
Enthalpy at 298.15 K (Hartree): -401.913045
Free energy at 298.15 K (Hartree): -401.952347
Heat capacity at 298.15 K (cal/mol K): 29.703
Atomization energy at 0 K (kcal/mol): -1783.9409435371
Atomization energy at 298.15 K (kcal/mol): -1795.418083147
Atomization enthalpy at 298.15 K (kcal/mol): -1805.49399516
Atomization free energy at 298.15 K (kcal/mol): -1660.612207204