Molecule SMILES: OC1CC=C2CCOC12
Rotational constants A, B, C (GHz): 2.75805, 1.69896, 1.27836
Dipole moment mu (Debye): 2.0183
Isotropic polarizability alpha (Bohr^3): 77.15
HOMO energy (Hartree): -0.2342
LUMO energy (Hartree): 0.0154
HOMO-LUMO gap (Hartree): 0.2496
Electronic spatial extent r2 (Bohr^2): 1028.8673
Zero-point vibrational energy (Hartree): 0.161031
Internal energy at 0 K (Hartree): -423.028928
Internal energy at 298.15 K (Hartree): -423.02117
Enthalpy at 298.15 K (Hartree): -423.020226
Free energy at 298.15 K (Hartree): -423.061034
Heat capacity at 298.15 K (cal/mol K): 30.443
Atomization energy at 0 K (kcal/mol): -1863.4733167241
Atomization energy at 298.15 K (kcal/mol): -1875.491996601
Atomization enthalpy at 298.15 K (kcal/mol): -1886.160904619
Atomization free energy at 298.15 K (kcal/mol): -1734.109198829