Molecule SMILES: CCC1CC(C)(CO)O1
Rotational constants A, B, C (GHz): 2.57665, 1.07479, 0.92505
Dipole moment mu (Debye): 2.4296
Isotropic polarizability alpha (Bohr^3): 82.01
HOMO energy (Hartree): -0.2452
LUMO energy (Hartree): 0.0718
HOMO-LUMO gap (Hartree): 0.317
Electronic spatial extent r2 (Bohr^2): 1416.0561
Zero-point vibrational energy (Hartree): 0.204037
Internal energy at 0 K (Hartree): -425.424233
Internal energy at 298.15 K (Hartree): -425.413968
Enthalpy at 298.15 K (Hartree): -425.413024
Free energy at 298.15 K (Hartree): -425.459642
Heat capacity at 298.15 K (cal/mol K): 38.276
Atomization energy at 0 K (kcal/mol): -2110.8455221411
Atomization energy at 298.15 K (kcal/mol): -2124.8452479311
Atomization enthalpy at 298.15 K (kcal/mol): -2137.8861399691
Atomization free energy at 298.15 K (kcal/mol): -1956.8121429291