Molecule SMILES: OC1CC2CC2OC1=N
Rotational constants A, B, C (GHz): 2.91642, 1.53655, 1.10514
Dipole moment mu (Debye): 3.268
Isotropic polarizability alpha (Bohr^3): 72.65
HOMO energy (Hartree): -0.2606
LUMO energy (Hartree): 0.02
HOMO-LUMO gap (Hartree): 0.2806
Electronic spatial extent r2 (Bohr^2): 1087.262
Zero-point vibrational energy (Hartree): 0.149348
Internal energy at 0 K (Hartree): -439.08632
Internal energy at 298.15 K (Hartree): -439.078667
Enthalpy at 298.15 K (Hartree): -439.077723
Free energy at 298.15 K (Hartree): -439.118431
Heat capacity at 298.15 K (cal/mol K): 30.454
Atomization energy at 0 K (kcal/mol): -1750.8831419081
Atomization energy at 298.15 K (kcal/mol): -1762.078529977
Atomization enthalpy at 298.15 K (kcal/mol): -1772.15444199
Atomization free energy at 298.15 K (kcal/mol): -1627.8995355251