Molecule SMILES: CC1(C)CC=CC11CO1
Rotational constants A, B, C (GHz): 2.10427, 1.84208, 1.36771
Dipole moment mu (Debye): 1.7431
Isotropic polarizability alpha (Bohr^3): 83.28
HOMO energy (Hartree): -0.2416
LUMO energy (Hartree): 0.01
HOMO-LUMO gap (Hartree): 0.2516
Electronic spatial extent r2 (Bohr^2): 1064.5592
Zero-point vibrational energy (Hartree): 0.18175
Internal energy at 0 K (Hartree): -387.090118
Internal energy at 298.15 K (Hartree): -387.081363
Enthalpy at 298.15 K (Hartree): -387.080418
Free energy at 298.15 K (Hartree): -387.122922
Heat capacity at 298.15 K (cal/mol K): 34.709
Atomization energy at 0 K (kcal/mol): -2038.2038252831
Atomization energy at 298.15 K (kcal/mol): -2051.3746116841
Atomization enthalpy at 298.15 K (kcal/mol): -2063.228884203
Atomization free energy at 298.15 K (kcal/mol): -1896.1627705701