Molecule SMILES: O=C1OC2CC1CC=C2
Rotational constants A, B, C (GHz): 2.66864, 1.82197, 1.56936
Dipole moment mu (Debye): 4.3094
Isotropic polarizability alpha (Bohr^3): 71.19
HOMO energy (Hartree): -0.2588
LUMO energy (Hartree): -0.0088
HOMO-LUMO gap (Hartree): 0.25
Electronic spatial extent r2 (Bohr^2): 915.1212
Zero-point vibrational energy (Hartree): 0.139505
Internal energy at 0 K (Hartree): -421.885305
Internal energy at 298.15 K (Hartree): -421.878723
Enthalpy at 298.15 K (Hartree): -421.877779
Free energy at 298.15 K (Hartree): -421.916135
Heat capacity at 298.15 K (cal/mol K): 26.882
Atomization energy at 0 K (kcal/mol): -1773.6912115311
Atomization energy at 298.15 K (kcal/mol): -1784.670736504
Atomization enthalpy at 298.15 K (kcal/mol): -1794.153652512
Atomization free energy at 298.15 K (kcal/mol): -1656.897353924