Molecule SMILES: CC1CC=CC11CCO1
Rotational constants A, B, C (GHz): 2.54721, 1.58144, 1.18003
Dipole moment mu (Debye): 1.6306
Isotropic polarizability alpha (Bohr^3): 83.71
HOMO energy (Hartree): -0.2349
LUMO energy (Hartree): 0.0157
HOMO-LUMO gap (Hartree): 0.2506
Electronic spatial extent r2 (Bohr^2): 1128.7503
Zero-point vibrational energy (Hartree): 0.183293
Internal energy at 0 K (Hartree): -387.090344
Internal energy at 298.15 K (Hartree): -387.081925
Enthalpy at 298.15 K (Hartree): -387.080981
Free energy at 298.15 K (Hartree): -387.123526
Heat capacity at 298.15 K (cal/mol K): 32.729
Atomization energy at 0 K (kcal/mol): -2038.3456423171
Atomization energy at 298.15 K (kcal/mol): -2051.7272717421
Atomization enthalpy at 298.15 K (kcal/mol): -2063.58217177
Atomization free energy at 298.15 K (kcal/mol): -1896.5417860061