Molecule SMILES: CC1CC(O)C2(C)OC12
Rotational constants A, B, C (GHz): 2.57873, 1.45196, 1.10326
Dipole moment mu (Debye): 1.7748
Isotropic polarizability alpha (Bohr^3): 77.62
HOMO energy (Hartree): -0.2484
LUMO energy (Hartree): 0.0811
HOMO-LUMO gap (Hartree): 0.3295
Electronic spatial extent r2 (Bohr^2): 1184.353
Zero-point vibrational energy (Hartree): 0.181838
Internal energy at 0 K (Hartree): -424.234183
Internal energy at 298.15 K (Hartree): -424.225008
Enthalpy at 298.15 K (Hartree): -424.224064
Free energy at 298.15 K (Hartree): -424.267657
Heat capacity at 298.15 K (cal/mol K): 35.343
Atomization energy at 0 K (kcal/mol): -1991.930056605
Atomization energy at 298.15 K (kcal/mol): -2004.836661717
Atomization enthalpy at 298.15 K (kcal/mol): -2016.691561745
Atomization free energy at 298.15 K (kcal/mol): -1850.05340925