Molecule SMILES: CC12CCC1OCC=C2
Rotational constants A, B, C (GHz): 2.39298, 1.68379, 1.42638
Dipole moment mu (Debye): 1.1467
Isotropic polarizability alpha (Bohr^3): 83.6
HOMO energy (Hartree): -0.2367
LUMO energy (Hartree): 0.0228
HOMO-LUMO gap (Hartree): 0.2596
Electronic spatial extent r2 (Bohr^2): 1050.1624
Zero-point vibrational energy (Hartree): 0.183989
Internal energy at 0 K (Hartree): -387.091143
Internal energy at 298.15 K (Hartree): -387.083074
Enthalpy at 298.15 K (Hartree): -387.08213
Free energy at 298.15 K (Hartree): -387.123225
Heat capacity at 298.15 K (cal/mol K): 32.48
Atomization energy at 0 K (kcal/mol): -2038.847022008
Atomization energy at 298.15 K (kcal/mol): -2052.4482795831
Atomization enthalpy at 298.15 K (kcal/mol): -2064.303179611
Atomization free energy at 298.15 K (kcal/mol): -1896.352905797