Molecule SMILES: CC1CC2OC(O1)C=C2
Rotational constants A, B, C (GHz): 3.03508, 1.60983, 1.43016
Dipole moment mu (Debye): 2.1734
Isotropic polarizability alpha (Bohr^3): 74.37
HOMO energy (Hartree): -0.2509
LUMO energy (Hartree): 0.0008
HOMO-LUMO gap (Hartree): 0.2516
Electronic spatial extent r2 (Bohr^2): 993.0664
Zero-point vibrational energy (Hartree): 0.161431
Internal energy at 0 K (Hartree): -423.035319
Internal energy at 298.15 K (Hartree): -423.028125
Enthalpy at 298.15 K (Hartree): -423.027181
Free energy at 298.15 K (Hartree): -423.066538
Heat capacity at 298.15 K (cal/mol K): 29.626
Atomization energy at 0 K (kcal/mol): -1867.4837267431
Atomization energy at 298.15 K (kcal/mol): -1879.856321696
Atomization enthalpy at 298.15 K (kcal/mol): -1890.525229714
Atomization free energy at 298.15 K (kcal/mol): -1737.563008365