Molecule SMILES: CC1C(CO)CC11CO1
Rotational constants A, B, C (GHz): 2.62211, 1.16098, 0.96608
Dipole moment mu (Debye): 2.7492
Isotropic polarizability alpha (Bohr^3): 78.42
HOMO energy (Hartree): -0.2546
LUMO energy (Hartree): 0.0713
HOMO-LUMO gap (Hartree): 0.3259
Electronic spatial extent r2 (Bohr^2): 1298.5631
Zero-point vibrational energy (Hartree): 0.181097
Internal energy at 0 K (Hartree): -424.189314
Internal energy at 298.15 K (Hartree): -424.179851
Enthalpy at 298.15 K (Hartree): -424.178907
Free energy at 298.15 K (Hartree): -424.223562
Heat capacity at 298.15 K (cal/mol K): 35.544
Atomization energy at 0 K (kcal/mol): -1963.7743552841
Atomization energy at 298.15 K (kcal/mol): -1976.500237804
Atomization enthalpy at 298.15 K (kcal/mol): -1988.355137832
Atomization free energy at 298.15 K (kcal/mol): -1822.383399895