Molecule SMILES: OCC12CC=C3CC1C23
Rotational constants A, B, C (GHz): 3.30404, 1.41349, 1.2098
Dipole moment mu (Debye): 1.33
Isotropic polarizability alpha (Bohr^3): 81.64
HOMO energy (Hartree): -0.2103
LUMO energy (Hartree): -0.0336
HOMO-LUMO gap (Hartree): 0.1768
Electronic spatial extent r2 (Bohr^2): 1071.0127
Zero-point vibrational energy (Hartree): 0.159467
Internal energy at 0 K (Hartree): -385.780731
Internal energy at 298.15 K (Hartree): -385.773027
Enthalpy at 298.15 K (Hartree): -385.772083
Free energy at 298.15 K (Hartree): -385.812732
Heat capacity at 298.15 K (cal/mol K): 30.991
Atomization energy at 0 K (kcal/mol): -1844.4033182141
Atomization energy at 298.15 K (kcal/mol): -1856.4565110861
Atomization enthalpy at 298.15 K (kcal/mol): -1867.125419104
Atomization free energy at 298.15 K (kcal/mol): -1715.2293355461