Molecule SMILES: OCCC12CC1C=CC2
Rotational constants A, B, C (GHz): 4.04717, 0.92326, 0.84131
Dipole moment mu (Debye): 1.3531
Isotropic polarizability alpha (Bohr^3): 83.34
HOMO energy (Hartree): -0.2248
LUMO energy (Hartree): 0.0234
HOMO-LUMO gap (Hartree): 0.2482
Electronic spatial extent r2 (Bohr^2): 1419.2265
Zero-point vibrational energy (Hartree): 0.18308
Internal energy at 0 K (Hartree): -387.08374
Internal energy at 298.15 K (Hartree): -387.074955
Enthalpy at 298.15 K (Hartree): -387.074011
Free energy at 298.15 K (Hartree): -387.11741
Heat capacity at 298.15 K (cal/mol K): 33.83
Atomization energy at 0 K (kcal/mol): -2034.201572881
Atomization energy at 298.15 K (kcal/mol): -2047.3535340121
Atomization enthalpy at 298.15 K (kcal/mol): -2059.20843404
Atomization free energy at 298.15 K (kcal/mol): -1892.703940962