Molecule SMILES: CC1CC11CC=CCO1
Rotational constants A, B, C (GHz): 3.34697, 1.26675, 1.07241
Dipole moment mu (Debye): 1.0186
Isotropic polarizability alpha (Bohr^3): 84.13
HOMO energy (Hartree): -0.239
LUMO energy (Hartree): 0.0261
HOMO-LUMO gap (Hartree): 0.2651
Electronic spatial extent r2 (Bohr^2): 1208.0396
Zero-point vibrational energy (Hartree): 0.182937
Internal energy at 0 K (Hartree): -387.086287
Internal energy at 298.15 K (Hartree): -387.077788
Enthalpy at 298.15 K (Hartree): -387.076844
Free energy at 298.15 K (Hartree): -387.119055
Heat capacity at 298.15 K (cal/mol K): 33.459
Atomization energy at 0 K (kcal/mol): -2035.7998383041
Atomization energy at 298.15 K (kcal/mol): -2049.1312670091
Atomization enthalpy at 298.15 K (kcal/mol): -2060.986167037
Atomization free energy at 298.15 K (kcal/mol): -1893.7361932671