Molecule SMILES: CC1CC11CC(CO)O1
Rotational constants A, B, C (GHz): 3.35169, 0.93943, 0.91048
Dipole moment mu (Debye): 2.4983
Isotropic polarizability alpha (Bohr^3): 79.44
HOMO energy (Hartree): -0.2292
LUMO energy (Hartree): 0.0696
HOMO-LUMO gap (Hartree): 0.2988
Electronic spatial extent r2 (Bohr^2): 1410.8127
Zero-point vibrational energy (Hartree): 0.18127
Internal energy at 0 K (Hartree): -424.194079
Internal energy at 298.15 K (Hartree): -424.184679
Enthalpy at 298.15 K (Hartree): -424.183734
Free energy at 298.15 K (Hartree): -424.228791
Heat capacity at 298.15 K (cal/mol K): 35.309
Atomization energy at 0 K (kcal/mol): -1966.7644356691
Atomization energy at 298.15 K (kcal/mol): -1979.5298512561
Atomization enthalpy at 298.15 K (kcal/mol): -1991.3841237751
Atomization free energy at 298.15 K (kcal/mol): -1825.6646444561