Molecule SMILES: CC1CC11CCC(O)C1
Rotational constants A, B, C (GHz): 3.51434, 0.98189, 0.89483
Dipole moment mu (Debye): 1.3467
Isotropic polarizability alpha (Bohr^3): 85.88
HOMO energy (Hartree): -0.2552
LUMO energy (Hartree): 0.0747
HOMO-LUMO gap (Hartree): 0.3299
Electronic spatial extent r2 (Bohr^2): 1413.2953
Zero-point vibrational energy (Hartree): 0.20605
Internal energy at 0 K (Hartree): -388.295161
Internal energy at 298.15 K (Hartree): -388.285748
Enthalpy at 298.15 K (Hartree): -388.284803
Free energy at 298.15 K (Hartree): -388.329736
Heat capacity at 298.15 K (cal/mol K): 36.388
Atomization energy at 0 K (kcal/mol): -2166.5275332561
Atomization energy at 298.15 K (kcal/mol): -2181.0625242231
Atomization enthalpy at 298.15 K (kcal/mol): -2194.102788752
Atomization free energy at 298.15 K (kcal/mol): -2012.2268352101