Molecule SMILES: CCC12COC1CC=C2
Rotational constants A, B, C (GHz): 2.66407, 1.4611, 1.17538
Dipole moment mu (Debye): 1.7214
Isotropic polarizability alpha (Bohr^3): 83.15
HOMO energy (Hartree): -0.2404
LUMO energy (Hartree): 0.0193
HOMO-LUMO gap (Hartree): 0.2597
Electronic spatial extent r2 (Bohr^2): 1151.4606
Zero-point vibrational energy (Hartree): 0.183506
Internal energy at 0 K (Hartree): -387.089742
Internal energy at 298.15 K (Hartree): -387.081374
Enthalpy at 298.15 K (Hartree): -387.08043
Free energy at 298.15 K (Hartree): -387.122616
Heat capacity at 298.15 K (cal/mol K): 32.525
Atomization energy at 0 K (kcal/mol): -2037.9678818991
Atomization energy at 298.15 K (kcal/mol): -2051.381514283
Atomization enthalpy at 298.15 K (kcal/mol): -2063.236414311
Atomization free energy at 298.15 K (kcal/mol): -1895.970752816