Molecule SMILES: CC1CC(O1)C1(C)CO1
Rotational constants A, B, C (GHz): 3.5934, 1.09227, 0.98427
Dipole moment mu (Debye): 1.6429
Isotropic polarizability alpha (Bohr^3): 78.55
HOMO energy (Hartree): -0.2418
LUMO energy (Hartree): 0.0848
HOMO-LUMO gap (Hartree): 0.3266
Electronic spatial extent r2 (Bohr^2): 1306.7568
Zero-point vibrational energy (Hartree): 0.180785
Internal energy at 0 K (Hartree): -424.200285
Internal energy at 298.15 K (Hartree): -424.190947
Enthalpy at 298.15 K (Hartree): -424.190003
Free energy at 298.15 K (Hartree): -424.234559
Heat capacity at 298.15 K (cal/mol K): 34.94
Atomization energy at 0 K (kcal/mol): -1970.6587565231
Atomization energy at 298.15 K (kcal/mol): -1983.463077668
Atomization enthalpy at 298.15 K (kcal/mol): -1995.317977696
Atomization free energy at 298.15 K (kcal/mol): -1829.284116368