Molecule SMILES: CC1C(O)CC11CO1
Rotational constants A, B, C (GHz): 3.11649, 1.83196, 1.4554
Dipole moment mu (Debye): 1.9972
Isotropic polarizability alpha (Bohr^3): 67.75
HOMO energy (Hartree): -0.2549
LUMO energy (Hartree): 0.0647
HOMO-LUMO gap (Hartree): 0.3196
Electronic spatial extent r2 (Bohr^2): 920.7716
Zero-point vibrational energy (Hartree): 0.152375
Internal energy at 0 K (Hartree): -384.905424
Internal energy at 298.15 K (Hartree): -384.897267
Enthalpy at 298.15 K (Hartree): -384.896323
Free energy at 298.15 K (Hartree): -384.937763
Heat capacity at 298.15 K (cal/mol K): 30.78
Atomization energy at 0 K (kcal/mol): -1689.821496136
Atomization energy at 298.15 K (kcal/mol): -1700.700619669
Atomization enthalpy at 298.15 K (kcal/mol): -1710.777159191
Atomization free energy at 298.15 K (kcal/mol): -1569.730706243