Molecule SMILES: O=CC12NC(C=C1)C2=O
Rotational constants A, B, C (GHz): 2.66448, 1.63199, 1.33982
Dipole moment mu (Debye): 2.9114
Isotropic polarizability alpha (Bohr^3): 69.36
HOMO energy (Hartree): -0.258
LUMO energy (Hartree): -0.0494
HOMO-LUMO gap (Hartree): 0.2086
Electronic spatial extent r2 (Bohr^2): 958.0445
Zero-point vibrational energy (Hartree): 0.100081
Internal energy at 0 K (Hartree): -436.6538
Internal energy at 298.15 K (Hartree): -436.646344
Enthalpy at 298.15 K (Hartree): -436.6454
Free energy at 298.15 K (Hartree): -436.686101
Heat capacity at 298.15 K (cal/mol K): 27.609
Atomization energy at 0 K (kcal/mol): -1480.158189056
Atomization energy at 298.15 K (kcal/mol): -1487.922985422
Atomization enthalpy at 298.15 K (kcal/mol): -1495.626913415
Atomization free energy at 298.15 K (kcal/mol): -1384.0357329271