Molecule SMILES: OCCC12CC(C1)C=C2
Rotational constants A, B, C (GHz): 4.01483, 0.95486, 0.91269
Dipole moment mu (Debye): 1.2678
Isotropic polarizability alpha (Bohr^3): 83.06
HOMO energy (Hartree): -0.2233
LUMO energy (Hartree): 0.0153
HOMO-LUMO gap (Hartree): 0.2386
Electronic spatial extent r2 (Bohr^2): 1359.0846
Zero-point vibrational energy (Hartree): 0.183248
Internal energy at 0 K (Hartree): -387.050907
Internal energy at 298.15 K (Hartree): -387.04244
Enthalpy at 298.15 K (Hartree): -387.041496
Free energy at 298.15 K (Hartree): -387.08425
Heat capacity at 298.15 K (cal/mol K): 33.224
Atomization energy at 0 K (kcal/mol): -2013.598569884
Atomization energy at 298.15 K (kcal/mol): -2026.9500788771
Atomization enthalpy at 298.15 K (kcal/mol): -2038.804978905
Atomization free energy at 298.15 K (kcal/mol): -1871.8957425221