Molecule SMILES: CC1CC11CC(C)C1O
Rotational constants A, B, C (GHz): 2.31379, 1.28717, 1.15366
Dipole moment mu (Debye): 1.4703
Isotropic polarizability alpha (Bohr^3): 85.78
HOMO energy (Hartree): -0.2461
LUMO energy (Hartree): 0.0656
HOMO-LUMO gap (Hartree): 0.3117
Electronic spatial extent r2 (Bohr^2): 1251.11
Zero-point vibrational energy (Hartree): 0.204643
Internal energy at 0 K (Hartree): -388.273658
Internal energy at 298.15 K (Hartree): -388.263822
Enthalpy at 298.15 K (Hartree): -388.262877
Free energy at 298.15 K (Hartree): -388.308048
Heat capacity at 298.15 K (cal/mol K): 37.776
Atomization energy at 0 K (kcal/mol): -2153.0342072291
Atomization energy at 298.15 K (kcal/mol): -2167.3037618891
Atomization enthalpy at 298.15 K (kcal/mol): -2180.344026418
Atomization free energy at 298.15 K (kcal/mol): -1998.6174200181