Molecule SMILES: C1C2COC3=C2N1C=C3
Rotational constants A, B, C (GHz): 3.06628, 2.25483, 1.48802
Dipole moment mu (Debye): 2.4173
Isotropic polarizability alpha (Bohr^3): 74.13
HOMO energy (Hartree): -0.195
LUMO energy (Hartree): -0.0165
HOMO-LUMO gap (Hartree): 0.1785
Electronic spatial extent r2 (Bohr^2): 854.0581
Zero-point vibrational energy (Hartree): 0.127265
Internal energy at 0 K (Hartree): -400.680551
Internal energy at 298.15 K (Hartree): -400.674335
Enthalpy at 298.15 K (Hartree): -400.673391
Free energy at 298.15 K (Hartree): -400.710969
Heat capacity at 298.15 K (cal/mol K): 25.41
Atomization energy at 0 K (kcal/mol): -1633.277915164
Atomization energy at 298.15 K (kcal/mol): -1643.598555687
Atomization enthalpy at 298.15 K (kcal/mol): -1652.48847569
Atomization free energy at 298.15 K (kcal/mol): -1522.858921488