Molecule SMILES: CC1CC(O)(C1)C1CO1
Rotational constants A, B, C (GHz): 2.66719, 1.23947, 1.02317
Dipole moment mu (Debye): 1.4308
Isotropic polarizability alpha (Bohr^3): 78.23
HOMO energy (Hartree): -0.2599
LUMO energy (Hartree): 0.0713
HOMO-LUMO gap (Hartree): 0.3311
Electronic spatial extent r2 (Bohr^2): 1262.668
Zero-point vibrational energy (Hartree): 0.18066
Internal energy at 0 K (Hartree): -424.193958
Internal energy at 298.15 K (Hartree): -424.184586
Enthalpy at 298.15 K (Hartree): -424.183641
Free energy at 298.15 K (Hartree): -424.228034
Heat capacity at 298.15 K (cal/mol K): 35.663
Atomization energy at 0 K (kcal/mol): -1966.6885070801
Atomization energy at 298.15 K (kcal/mol): -1979.4714929191
Atomization enthalpy at 298.15 K (kcal/mol): -1991.3257654381
Atomization free energy at 298.15 K (kcal/mol): -1825.189620143