Molecule SMILES: CC1CC2(CC2(C)O)O1
Rotational constants A, B, C (GHz): 2.78829, 1.18519, 1.15175
Dipole moment mu (Debye): 2.7982
Isotropic polarizability alpha (Bohr^3): 79.26
HOMO energy (Hartree): -0.2256
LUMO energy (Hartree): 0.071
HOMO-LUMO gap (Hartree): 0.2966
Electronic spatial extent r2 (Bohr^2): 1228.2172
Zero-point vibrational energy (Hartree): 0.179929
Internal energy at 0 K (Hartree): -424.201085
Internal energy at 298.15 K (Hartree): -424.191533
Enthalpy at 298.15 K (Hartree): -424.190589
Free energy at 298.15 K (Hartree): -424.235184
Heat capacity at 298.15 K (cal/mol K): 36.617
Atomization energy at 0 K (kcal/mol): -1971.1607637231
Atomization energy at 298.15 K (kcal/mol): -1983.8307979421
Atomization enthalpy at 298.15 K (kcal/mol): -1995.68569797
Atomization free energy at 298.15 K (kcal/mol): -1829.6763094931