Molecule SMILES: COC1CCC(C)CO1
Rotational constants A, B, C (GHz): 3.19678, 1.07283, 0.95064
Dipole moment mu (Debye): 1.4795
Isotropic polarizability alpha (Bohr^3): 82.36
HOMO energy (Hartree): -0.2467
LUMO energy (Hartree): 0.0811
HOMO-LUMO gap (Hartree): 0.3278
Electronic spatial extent r2 (Bohr^2): 1366.9301
Zero-point vibrational energy (Hartree): 0.206316
Internal energy at 0 K (Hartree): -425.439424
Internal energy at 298.15 K (Hartree): -425.429985
Enthalpy at 298.15 K (Hartree): -425.42904
Free energy at 298.15 K (Hartree): -425.473509
Heat capacity at 298.15 K (cal/mol K): 35.751
Atomization energy at 0 K (kcal/mol): -2120.37801136
Atomization energy at 298.15 K (kcal/mol): -2134.8960595841
Atomization enthalpy at 298.15 K (kcal/mol): -2147.936324113
Atomization free energy at 298.15 K (kcal/mol): -1965.513810232