Molecule SMILES: O1C2C1C1C3C4C2C1N34
Rotational constants A, B, C (GHz): 4.08209, 1.89802, 1.72029
Dipole moment mu (Debye): 1.923
Isotropic polarizability alpha (Bohr^3): 67.85
HOMO energy (Hartree): -0.2417
LUMO energy (Hartree): 0.0777
HOMO-LUMO gap (Hartree): 0.3195
Electronic spatial extent r2 (Bohr^2): 800.8839
Zero-point vibrational energy (Hartree): 0.127927
Internal energy at 0 K (Hartree): -400.66716
Internal energy at 298.15 K (Hartree): -400.66178
Enthalpy at 298.15 K (Hartree): -400.660835
Free energy at 298.15 K (Hartree): -400.696612
Heat capacity at 298.15 K (cal/mol K): 23.518
Atomization energy at 0 K (kcal/mol): -1624.8749421451
Atomization energy at 298.15 K (kcal/mol): -1635.7201801921
Atomization enthalpy at 298.15 K (kcal/mol): -1644.609472686
Atomization free energy at 298.15 K (kcal/mol): -1513.849774775