Molecule SMILES: CC1(CC=O)CC1CO
Rotational constants A, B, C (GHz): 4.47118, 0.71698, 0.6844
Dipole moment mu (Debye): 2.9273
Isotropic polarizability alpha (Bohr^3): 80.33
HOMO energy (Hartree): -0.2444
LUMO energy (Hartree): -0.021
HOMO-LUMO gap (Hartree): 0.2233
Electronic spatial extent r2 (Bohr^2): 1664.8263
Zero-point vibrational energy (Hartree): 0.179254
Internal energy at 0 K (Hartree): -424.216942
Internal energy at 298.15 K (Hartree): -424.206375
Enthalpy at 298.15 K (Hartree): -424.205431
Free energy at 298.15 K (Hartree): -424.253369
Heat capacity at 298.15 K (cal/mol K): 37.501
Atomization energy at 0 K (kcal/mol): -1981.1111739361
Atomization energy at 298.15 K (kcal/mol): -1993.14428652
Atomization enthalpy at 298.15 K (kcal/mol): -2004.999186548
Atomization free energy at 298.15 K (kcal/mol): -1841.0875606581