Molecule SMILES: C1CCC(=CC1)CCO
Rotational constants A, B, C (GHz): 3.84853, 0.79216, 0.70782
Dipole moment mu (Debye): 1.4579
Isotropic polarizability alpha (Bohr^3): 88.69
HOMO energy (Hartree): -0.2275
LUMO energy (Hartree): 0.0308
HOMO-LUMO gap (Hartree): 0.2582
Electronic spatial extent r2 (Bohr^2): 1663.4785
Zero-point vibrational energy (Hartree): 0.207086
Internal energy at 0 K (Hartree): -388.311401
Internal energy at 298.15 K (Hartree): -388.30186
Enthalpy at 298.15 K (Hartree): -388.300915
Free energy at 298.15 K (Hartree): -388.346327
Heat capacity at 298.15 K (cal/mol K): 35.797
Atomization energy at 0 K (kcal/mol): -2176.718279416
Atomization energy at 298.15 K (kcal/mol): -2191.1729492311
Atomization enthalpy at 298.15 K (kcal/mol): -2204.21321376
Atomization free energy at 298.15 K (kcal/mol): -2022.637837029