Molecule SMILES: CC1CCCC(C)C1O
Rotational constants A, B, C (GHz): 2.15691, 1.45493, 1.03669
Dipole moment mu (Debye): 1.584
Isotropic polarizability alpha (Bohr^3): 88.22
HOMO energy (Hartree): -0.2564
LUMO energy (Hartree): 0.061
HOMO-LUMO gap (Hartree): 0.3174
Electronic spatial extent r2 (Bohr^2): 1298.2479
Zero-point vibrational energy (Hartree): 0.229704
Internal energy at 0 K (Hartree): -389.524236
Internal energy at 298.15 K (Hartree): -389.514363
Enthalpy at 298.15 K (Hartree): -389.513419
Free energy at 298.15 K (Hartree): -389.558019
Heat capacity at 298.15 K (cal/mol K): 38.786
Atomization energy at 0 K (kcal/mol): -2309.931537517
Atomization energy at 298.15 K (kcal/mol): -2325.9549798321
Atomization enthalpy at 298.15 K (kcal/mol): -2340.18186388
Atomization free energy at 298.15 K (kcal/mol): -2141.7628905711