Molecule SMILES: OCC12CC1CCC=C2
Rotational constants A, B, C (GHz): 2.9705, 1.27195, 1.04342
Dipole moment mu (Debye): 1.6762
Isotropic polarizability alpha (Bohr^3): 83.9
HOMO energy (Hartree): -0.234
LUMO energy (Hartree): 0.016
HOMO-LUMO gap (Hartree): 0.2499
Electronic spatial extent r2 (Bohr^2): 1219.2445
Zero-point vibrational energy (Hartree): 0.184127
Internal energy at 0 K (Hartree): -387.086689
Internal energy at 298.15 K (Hartree): -387.078078
Enthalpy at 298.15 K (Hartree): -387.077134
Free energy at 298.15 K (Hartree): -387.119933
Heat capacity at 298.15 K (cal/mol K): 33.546
Atomization energy at 0 K (kcal/mol): -2036.052096922
Atomization energy at 298.15 K (kcal/mol): -2049.313244619
Atomization enthalpy at 298.15 K (kcal/mol): -2061.168144647
Atomization free energy at 298.15 K (kcal/mol): -1894.287146169