Molecule SMILES: OC12CCC11OC2C=C1
Rotational constants A, B, C (GHz): 2.79481, 2.08929, 1.66135
Dipole moment mu (Debye): 1.6765
Isotropic polarizability alpha (Bohr^3): 72.79
HOMO energy (Hartree): -0.2292
LUMO energy (Hartree): -0.0131
HOMO-LUMO gap (Hartree): 0.2161
Electronic spatial extent r2 (Bohr^2): 859.3218
Zero-point vibrational energy (Hartree): 0.13566
Internal energy at 0 K (Hartree): -421.690043
Internal energy at 298.15 K (Hartree): -421.683359
Enthalpy at 298.15 K (Hartree): -421.682415
Free energy at 298.15 K (Hartree): -421.720361
Heat capacity at 298.15 K (cal/mol K): 29.18
Atomization energy at 0 K (kcal/mol): -1651.1625491731
Atomization energy at 298.15 K (kcal/mol): -1662.078068228
Atomization enthalpy at 298.15 K (kcal/mol): -1671.560984236
Atomization free energy at 298.15 K (kcal/mol): -1534.0474069581