Molecule SMILES: CC12CC1C1CC21O
Rotational constants A, B, C (GHz): 2.95785, 2.42112, 1.64406
Dipole moment mu (Debye): 1.0685
Isotropic polarizability alpha (Bohr^3): 71.11
HOMO energy (Hartree): -0.2043
LUMO energy (Hartree): 0.0756
HOMO-LUMO gap (Hartree): 0.2799
Electronic spatial extent r2 (Bohr^2): 839.3199
Zero-point vibrational energy (Hartree): 0.152656
Internal energy at 0 K (Hartree): -347.731338
Internal energy at 298.15 K (Hartree): -347.72374
Enthalpy at 298.15 K (Hartree): -347.722795
Free energy at 298.15 K (Hartree): -347.762459
Heat capacity at 298.15 K (cal/mol K): 30.446
Atomization energy at 0 K (kcal/mol): -1717.256817125
Atomization energy at 298.15 K (kcal/mol): -1728.4873456981
Atomization enthalpy at 298.15 K (kcal/mol): -1738.563257711
Atomization free energy at 298.15 K (kcal/mol): -1596.657744942