Molecule SMILES: CC1CC2(C)C(O)C2O1
Rotational constants A, B, C (GHz): 2.45905, 1.47348, 1.2129
Dipole moment mu (Debye): 1.8824
Isotropic polarizability alpha (Bohr^3): 78.02
HOMO energy (Hartree): -0.2323
LUMO energy (Hartree): 0.0768
HOMO-LUMO gap (Hartree): 0.3091
Electronic spatial extent r2 (Bohr^2): 1148.008
Zero-point vibrational energy (Hartree): 0.182021
Internal energy at 0 K (Hartree): -424.220921
Internal energy at 298.15 K (Hartree): -424.211971
Enthalpy at 298.15 K (Hartree): -424.211027
Free energy at 298.15 K (Hartree): -424.25409
Heat capacity at 298.15 K (cal/mol K): 34.959
Atomization energy at 0 K (kcal/mol): -1983.608032247
Atomization energy at 298.15 K (kcal/mol): -1996.6558268841
Atomization enthalpy at 298.15 K (kcal/mol): -2008.510726912
Atomization free energy at 298.15 K (kcal/mol): -1841.5399946471