Molecule SMILES: COC1C2CCC1C=C2
Rotational constants A, B, C (GHz): 2.93577, 1.42913, 1.37193
Dipole moment mu (Debye): 0.8866
Isotropic polarizability alpha (Bohr^3): 82.34
HOMO energy (Hartree): -0.2363
LUMO energy (Hartree): 0.0227
HOMO-LUMO gap (Hartree): 0.259
Electronic spatial extent r2 (Bohr^2): 1076.2445
Zero-point vibrational energy (Hartree): 0.18498
Internal energy at 0 K (Hartree): -387.092084
Internal energy at 298.15 K (Hartree): -387.084212
Enthalpy at 298.15 K (Hartree): -387.083268
Free energy at 298.15 K (Hartree): -387.12434
Heat capacity at 298.15 K (cal/mol K): 31.418
Atomization energy at 0 K (kcal/mol): -2039.4375079771
Atomization energy at 298.15 K (kcal/mol): -2053.1623848251
Atomization enthalpy at 298.15 K (kcal/mol): -2065.017284853
Atomization free energy at 298.15 K (kcal/mol): -1897.052578332