Molecule SMILES: OC12C=CC3C1N3C2=O
Rotational constants A, B, C (GHz): 2.64415, 2.07214, 1.59503
Dipole moment mu (Debye): 2.8913
Isotropic polarizability alpha (Bohr^3): 64.83
HOMO energy (Hartree): -0.2454
LUMO energy (Hartree): -0.0327
HOMO-LUMO gap (Hartree): 0.2127
Electronic spatial extent r2 (Bohr^2): 845.6537
Zero-point vibrational energy (Hartree): 0.100933
Internal energy at 0 K (Hartree): -436.653827
Internal energy at 298.15 K (Hartree): -436.647027
Enthalpy at 298.15 K (Hartree): -436.646083
Free energy at 298.15 K (Hartree): -436.684736
Heat capacity at 298.15 K (cal/mol K): 27.121
Atomization energy at 0 K (kcal/mol): -1480.1751317991
Atomization energy at 298.15 K (kcal/mol): -1488.351574069
Atomization enthalpy at 298.15 K (kcal/mol): -1496.055502062
Atomization free energy at 298.15 K (kcal/mol): -1383.179183142