Molecule SMILES: CC1(C)CC(O)C1(C)C
Rotational constants A, B, C (GHz): 2.03, 1.38396, 1.27708
Dipole moment mu (Debye): 1.483
Isotropic polarizability alpha (Bohr^3): 87.69
HOMO energy (Hartree): -0.2484
LUMO energy (Hartree): 0.0674
HOMO-LUMO gap (Hartree): 0.3158
Electronic spatial extent r2 (Bohr^2): 1230.3348
Zero-point vibrational energy (Hartree): 0.226415
Internal energy at 0 K (Hartree): -389.493347
Internal energy at 298.15 K (Hartree): -389.482688
Enthalpy at 298.15 K (Hartree): -389.481744
Free energy at 298.15 K (Hartree): -389.527462
Heat capacity at 298.15 K (cal/mol K): 42.068
Atomization energy at 0 K (kcal/mol): -2290.5484120161
Atomization energy at 298.15 K (kcal/mol): -2306.0786322571
Atomization enthalpy at 298.15 K (kcal/mol): -2320.305516305
Atomization free energy at 298.15 K (kcal/mol): -2122.5880980581