Molecule SMILES: COC12CCC(O1)C=C2
Rotational constants A, B, C (GHz): 3.17309, 1.5574, 1.38039
Dipole moment mu (Debye): 1.5772
Isotropic polarizability alpha (Bohr^3): 74.86
HOMO energy (Hartree): -0.2489
LUMO energy (Hartree): 0.0074
HOMO-LUMO gap (Hartree): 0.2563
Electronic spatial extent r2 (Bohr^2): 1012.8882
Zero-point vibrational energy (Hartree): 0.160387
Internal energy at 0 K (Hartree): -423.021584
Internal energy at 298.15 K (Hartree): -423.013901
Enthalpy at 298.15 K (Hartree): -423.012956
Free energy at 298.15 K (Hartree): -423.05359
Heat capacity at 298.15 K (cal/mol K): 30.513
Atomization energy at 0 K (kcal/mol): -1858.8648906281
Atomization energy at 298.15 K (kcal/mol): -1870.93063368
Atomization enthalpy at 298.15 K (kcal/mol): -1881.598914189
Atomization free energy at 298.15 K (kcal/mol): -1729.4380218331