Molecule SMILES: OC1CCC11CC=CC1
Rotational constants A, B, C (GHz): 2.83774, 1.30595, 1.19539
Dipole moment mu (Debye): 1.2957
Isotropic polarizability alpha (Bohr^3): 82.58
HOMO energy (Hartree): -0.2368
LUMO energy (Hartree): 0.0278
HOMO-LUMO gap (Hartree): 0.2647
Electronic spatial extent r2 (Bohr^2): 1152.1334
Zero-point vibrational energy (Hartree): 0.183725
Internal energy at 0 K (Hartree): -387.090471
Internal energy at 298.15 K (Hartree): -387.082192
Enthalpy at 298.15 K (Hartree): -387.081247
Free energy at 298.15 K (Hartree): -387.123224
Heat capacity at 298.15 K (cal/mol K): 32.968
Atomization energy at 0 K (kcal/mol): -2038.42533596
Atomization energy at 298.15 K (kcal/mol): -2051.8948166451
Atomization enthalpy at 298.15 K (kcal/mol): -2063.749089164
Atomization free energy at 298.15 K (kcal/mol): -1896.352278288