Molecule SMILES: OC12CCC(OC1)C=C2
Rotational constants A, B, C (GHz): 2.64566, 1.69336, 1.67578
Dipole moment mu (Debye): 1.1532
Isotropic polarizability alpha (Bohr^3): 74.2
HOMO energy (Hartree): -0.2398
LUMO energy (Hartree): 0.0077
HOMO-LUMO gap (Hartree): 0.2475
Electronic spatial extent r2 (Bohr^2): 936.8849
Zero-point vibrational energy (Hartree): 0.161432
Internal energy at 0 K (Hartree): -423.033682
Internal energy at 298.15 K (Hartree): -423.026346
Enthalpy at 298.15 K (Hartree): -423.025402
Free energy at 298.15 K (Hartree): -423.064801
Heat capacity at 298.15 K (cal/mol K): 30.557
Atomization energy at 0 K (kcal/mol): -1866.4564945101
Atomization energy at 298.15 K (kcal/mol): -1878.739983185
Atomization enthalpy at 298.15 K (kcal/mol): -1889.408891203
Atomization free energy at 298.15 K (kcal/mol): -1736.4730252321