Molecule SMILES: C1N2C3C4OC3C2C1=C4
Rotational constants A, B, C (GHz): 3.51535, 2.19959, 1.83892
Dipole moment mu (Debye): 1.8003
Isotropic polarizability alpha (Bohr^3): 73.3
HOMO energy (Hartree): -0.2091
LUMO energy (Hartree): -0.034
HOMO-LUMO gap (Hartree): 0.1751
Electronic spatial extent r2 (Bohr^2): 774.0677
Zero-point vibrational energy (Hartree): 0.126755
Internal energy at 0 K (Hartree): -400.602695
Internal energy at 298.15 K (Hartree): -400.597164
Enthalpy at 298.15 K (Hartree): -400.59622
Free energy at 298.15 K (Hartree): -400.632122
Heat capacity at 298.15 K (cal/mol K): 24.446
Atomization energy at 0 K (kcal/mol): -1584.42257446
Atomization energy at 298.15 K (kcal/mol): -1595.1730586481
Atomization enthalpy at 298.15 K (kcal/mol): -1604.062978651
Atomization free energy at 298.15 K (kcal/mol): -1473.381719365