Molecule SMILES: OC1CC2C3OC3C2=C1
Rotational constants A, B, C (GHz): 4.00519, 1.24429, 1.15184
Dipole moment mu (Debye): 1.8212
Isotropic polarizability alpha (Bohr^3): 74.18
HOMO energy (Hartree): -0.245
LUMO energy (Hartree): -0.0069
HOMO-LUMO gap (Hartree): 0.2381
Electronic spatial extent r2 (Bohr^2): 1079.9874
Zero-point vibrational energy (Hartree): 0.136602
Internal energy at 0 K (Hartree): -421.758889
Internal energy at 298.15 K (Hartree): -421.751729
Enthalpy at 298.15 K (Hartree): -421.750785
Free energy at 298.15 K (Hartree): -421.79045
Heat capacity at 298.15 K (cal/mol K): 28.789
Atomization energy at 0 K (kcal/mol): -1694.3640337871
Atomization energy at 298.15 K (kcal/mol): -1704.9808585581
Atomization enthalpy at 298.15 K (kcal/mol): -1714.463774566
Atomization free energy at 298.15 K (kcal/mol): -1578.028885259