Molecule SMILES: CC1OCC2=C1OC=C2
Rotational constants A, B, C (GHz): 3.06931, 1.61065, 1.12606
Dipole moment mu (Debye): 1.2759
Isotropic polarizability alpha (Bohr^3): 74.79
HOMO energy (Hartree): -0.2161
LUMO energy (Hartree): 0.0146
HOMO-LUMO gap (Hartree): 0.2306
Electronic spatial extent r2 (Bohr^2): 1063.3472
Zero-point vibrational energy (Hartree): 0.137539
Internal energy at 0 K (Hartree): -421.845856
Internal energy at 298.15 K (Hartree): -421.838356
Enthalpy at 298.15 K (Hartree): -421.837412
Free energy at 298.15 K (Hartree): -421.878048
Heat capacity at 298.15 K (cal/mol K): 28.573
Atomization energy at 0 K (kcal/mol): -1748.9366089901
Atomization energy at 298.15 K (kcal/mol): -1759.340080701
Atomization enthalpy at 298.15 K (kcal/mol): -1768.822996709
Atomization free energy at 298.15 K (kcal/mol): -1632.997418641