Molecule SMILES: O=CC12C3C4NC1C4N23
Rotational constants A, B, C (GHz): 3.67152, 1.5951, 1.38307
Dipole moment mu (Debye): 3.6189
Isotropic polarizability alpha (Bohr^3): 69.11
HOMO energy (Hartree): -0.2395
LUMO energy (Hartree): -0.0327
HOMO-LUMO gap (Hartree): 0.2068
Electronic spatial extent r2 (Bohr^2): 918.721
Zero-point vibrational energy (Hartree): 0.113897
Internal energy at 0 K (Hartree): -416.706117
Internal energy at 298.15 K (Hartree): -416.699725
Enthalpy at 298.15 K (Hartree): -416.69878
Free energy at 298.15 K (Hartree): -416.737106
Heat capacity at 298.15 K (cal/mol K): 25.222
Atomization energy at 0 K (kcal/mol): -1500.716638914
Atomization energy at 298.15 K (kcal/mol): -1510.0376576001
Atomization enthalpy at 298.15 K (kcal/mol): -1518.333954089
Atomization free energy at 298.15 K (kcal/mol): -1397.033326844