Molecule SMILES: O=CC12NC1C=CC2=O
Rotational constants A, B, C (GHz): 2.81554, 1.66351, 1.17539
Dipole moment mu (Debye): 3.5091
Isotropic polarizability alpha (Bohr^3): 68.64
HOMO energy (Hartree): -0.2515
LUMO energy (Hartree): -0.0777
HOMO-LUMO gap (Hartree): 0.1738
Electronic spatial extent r2 (Bohr^2): 992.8479
Zero-point vibrational energy (Hartree): 0.101179
Internal energy at 0 K (Hartree): -436.689879
Internal energy at 298.15 K (Hartree): -436.682578
Enthalpy at 298.15 K (Hartree): -436.681634
Free energy at 298.15 K (Hartree): -436.721776
Heat capacity at 298.15 K (cal/mol K): 27.168
Atomization energy at 0 K (kcal/mol): -1502.7980862671
Atomization energy at 298.15 K (kcal/mol): -1510.660146528
Atomization enthalpy at 298.15 K (kcal/mol): -1518.364074521
Atomization free energy at 298.15 K (kcal/mol): -1406.422116502