Molecule SMILES: O=C1C2C3C4C3N1C24
Rotational constants A, B, C (GHz): 5.27701, 2.25779, 2.16639
Dipole moment mu (Debye): 3.8886
Isotropic polarizability alpha (Bohr^3): 59.22
HOMO energy (Hartree): -0.2425
LUMO energy (Hartree): -0.0149
HOMO-LUMO gap (Hartree): 0.2276
Electronic spatial extent r2 (Bohr^2): 648.4417
Zero-point vibrational energy (Hartree): 0.097219
Internal energy at 0 K (Hartree): -361.379276
Internal energy at 298.15 K (Hartree): -361.374131
Enthalpy at 298.15 K (Hartree): -361.373187
Free energy at 298.15 K (Hartree): -361.408392
Heat capacity at 298.15 K (cal/mol K): 20.977
Atomization energy at 0 K (kcal/mol): -1348.4158120511
Atomization energy at 298.15 K (kcal/mol): -1356.7422289721
Atomization enthalpy at 298.15 K (kcal/mol): -1363.853788469
Atomization free energy at 298.15 K (kcal/mol): -1259.677881834