Molecule SMILES: CC1CCC(C)(O)CO1
Rotational constants A, B, C (GHz): 3.15378, 1.16187, 1.05944
Dipole moment mu (Debye): 1.8329
Isotropic polarizability alpha (Bohr^3): 81.74
HOMO energy (Hartree): -0.2434
LUMO energy (Hartree): 0.0765
HOMO-LUMO gap (Hartree): 0.3199
Electronic spatial extent r2 (Bohr^2): 1277.2217
Zero-point vibrational energy (Hartree): 0.205683
Internal energy at 0 K (Hartree): -425.452494
Internal energy at 298.15 K (Hartree): -425.443133
Enthalpy at 298.15 K (Hartree): -425.442188
Free energy at 298.15 K (Hartree): -425.485734
Heat capacity at 298.15 K (cal/mol K): 37.257
Atomization energy at 0 K (kcal/mol): -2128.5795539901
Atomization energy at 298.15 K (kcal/mol): -2143.1465479161
Atomization enthalpy at 298.15 K (kcal/mol): -2156.186812445
Atomization free energy at 298.15 K (kcal/mol): -1973.1851077571