Molecule SMILES: C1CC2(O1)C1OC2C=C1
Rotational constants A, B, C (GHz): 3.56161, 1.58352, 1.39018
Dipole moment mu (Debye): 1.3235
Isotropic polarizability alpha (Bohr^3): 71.79
HOMO energy (Hartree): -0.24
LUMO energy (Hartree): -0.0007
HOMO-LUMO gap (Hartree): 0.2394
Electronic spatial extent r2 (Bohr^2): 957.9953
Zero-point vibrational energy (Hartree): 0.136748
Internal energy at 0 K (Hartree): -421.75562
Internal energy at 298.15 K (Hartree): -421.748748
Enthalpy at 298.15 K (Hartree): -421.747804
Free energy at 298.15 K (Hartree): -421.786926
Heat capacity at 298.15 K (cal/mol K): 27.555
Atomization energy at 0 K (kcal/mol): -1692.3127068661
Atomization energy at 298.15 K (kcal/mol): -1703.110254229
Atomization enthalpy at 298.15 K (kcal/mol): -1712.593170237
Atomization free energy at 298.15 K (kcal/mol): -1575.817543543