Molecule SMILES: O=C1C2C3C4C2C1N34
Rotational constants A, B, C (GHz): 5.29952, 2.18654, 2.09715
Dipole moment mu (Debye): 3.2291
Isotropic polarizability alpha (Bohr^3): 59.7
HOMO energy (Hartree): -0.2374
LUMO energy (Hartree): -0.0261
HOMO-LUMO gap (Hartree): 0.2112
Electronic spatial extent r2 (Bohr^2): 660.3308
Zero-point vibrational energy (Hartree): 0.097096
Internal energy at 0 K (Hartree): -361.376159
Internal energy at 298.15 K (Hartree): -361.370964
Enthalpy at 298.15 K (Hartree): -361.37002
Free energy at 298.15 K (Hartree): -361.405338
Heat capacity at 298.15 K (cal/mol K): 21.067
Atomization energy at 0 K (kcal/mol): -1346.459866498
Atomization energy at 298.15 K (kcal/mol): -1354.7549079691
Atomization enthalpy at 298.15 K (kcal/mol): -1361.866467466
Atomization free energy at 298.15 K (kcal/mol): -1257.761469348