Molecule SMILES: OC1C2NC2C=CC1=O
Rotational constants A, B, C (GHz): 2.5349, 1.86568, 1.23142
Dipole moment mu (Debye): 4.3195
Isotropic polarizability alpha (Bohr^3): 70.99
HOMO energy (Hartree): -0.2503
LUMO energy (Hartree): -0.0632
HOMO-LUMO gap (Hartree): 0.1871
Electronic spatial extent r2 (Bohr^2): 986.8508
Zero-point vibrational energy (Hartree): 0.125907
Internal energy at 0 K (Hartree): -437.885493
Internal energy at 298.15 K (Hartree): -437.878223
Enthalpy at 298.15 K (Hartree): -437.877279
Free energy at 298.15 K (Hartree): -437.917116
Heat capacity at 298.15 K (cal/mol K): 28.66
Atomization energy at 0 K (kcal/mol): -1625.205011879
Atomization energy at 298.15 K (kcal/mol): -1634.8636304071
Atomization enthalpy at 298.15 K (kcal/mol): -1643.75355041
Atomization free energy at 298.15 K (kcal/mol): -1515.286142876