Molecule SMILES: CC1CC2CC(O)C=C12
Rotational constants A, B, C (GHz): 3.21955, 1.15079, 0.96525
Dipole moment mu (Debye): 2.1194
Isotropic polarizability alpha (Bohr^3): 85.75
HOMO energy (Hartree): -0.231
LUMO energy (Hartree): 0.015
HOMO-LUMO gap (Hartree): 0.2461
Electronic spatial extent r2 (Bohr^2): 1292.9125
Zero-point vibrational energy (Hartree): 0.183121
Internal energy at 0 K (Hartree): -387.077775
Internal energy at 298.15 K (Hartree): -387.069193
Enthalpy at 298.15 K (Hartree): -387.068249
Free energy at 298.15 K (Hartree): -387.110874
Heat capacity at 298.15 K (cal/mol K): 33.764
Atomization energy at 0 K (kcal/mol): -2030.458481696
Atomization energy at 298.15 K (kcal/mol): -2043.7378271541
Atomization enthalpy at 298.15 K (kcal/mol): -2055.592727182
Atomization free energy at 298.15 K (kcal/mol): -1888.6025421381