Molecule SMILES: OC1C=CC2NC2C1=O
Rotational constants A, B, C (GHz): 2.2268, 1.88384, 1.49121
Dipole moment mu (Debye): 4.4664
Isotropic polarizability alpha (Bohr^3): 69.7
HOMO energy (Hartree): -0.2331
LUMO energy (Hartree): -0.042
HOMO-LUMO gap (Hartree): 0.1911
Electronic spatial extent r2 (Bohr^2): 941.4731
Zero-point vibrational energy (Hartree): 0.12612
Internal energy at 0 K (Hartree): -437.876394
Internal energy at 298.15 K (Hartree): -437.869099
Enthalpy at 298.15 K (Hartree): -437.868155
Free energy at 298.15 K (Hartree): -437.907978
Heat capacity at 298.15 K (cal/mol K): 28.782
Atomization energy at 0 K (kcal/mol): -1619.495307488
Atomization energy at 298.15 K (kcal/mol): -1629.138238291
Atomization enthalpy at 298.15 K (kcal/mol): -1638.028158294
Atomization free energy at 298.15 K (kcal/mol): -1509.551965634