Molecule SMILES: O1C2C3C4C3N3C4C1C23
Rotational constants A, B, C (GHz): 3.30866, 2.39338, 2.12871
Dipole moment mu (Debye): 0.9679
Isotropic polarizability alpha (Bohr^3): 68.04
HOMO energy (Hartree): -0.2296
LUMO energy (Hartree): 0.0569
HOMO-LUMO gap (Hartree): 0.2866
Electronic spatial extent r2 (Bohr^2): 728.8225
Zero-point vibrational energy (Hartree): 0.12842
Internal energy at 0 K (Hartree): -400.661291
Internal energy at 298.15 K (Hartree): -400.65632
Enthalpy at 298.15 K (Hartree): -400.655376
Free energy at 298.15 K (Hartree): -400.690316
Heat capacity at 298.15 K (cal/mol K): 22.537
Atomization energy at 0 K (kcal/mol): -1621.1920918241
Atomization energy at 298.15 K (kcal/mol): -1632.2939810521
Atomization enthalpy at 298.15 K (kcal/mol): -1641.183901055
Atomization free energy at 298.15 K (kcal/mol): -1509.898978111