Molecule SMILES: OCC1CC2OC2C=C1
Rotational constants A, B, C (GHz): 3.83422, 1.07052, 0.90371
Dipole moment mu (Debye): 2.0165
Isotropic polarizability alpha (Bohr^3): 76.61
HOMO energy (Hartree): -0.2422
LUMO energy (Hartree): 0.0047
HOMO-LUMO gap (Hartree): 0.2469
Electronic spatial extent r2 (Bohr^2): 1284.7019
Zero-point vibrational energy (Hartree): 0.160089
Internal energy at 0 K (Hartree): -423.008916
Internal energy at 298.15 K (Hartree): -423.000616
Enthalpy at 298.15 K (Hartree): -422.999672
Free energy at 298.15 K (Hartree): -423.04213
Heat capacity at 298.15 K (cal/mol K): 31.655
Atomization energy at 0 K (kcal/mol): -1850.9156066161
Atomization energy at 298.15 K (kcal/mol): -1862.5941766151
Atomization enthalpy at 298.15 K (kcal/mol): -1873.263084633
Atomization free energy at 298.15 K (kcal/mol): -1722.246768693