Molecule SMILES: CC1CC(CO1)C(C)=O
Rotational constants A, B, C (GHz): 3.62947, 0.98717, 0.85994
Dipole moment mu (Debye): 1.913
Isotropic polarizability alpha (Bohr^3): 79.22
HOMO energy (Hartree): -0.2459
LUMO energy (Hartree): -0.0141
HOMO-LUMO gap (Hartree): 0.2318
Electronic spatial extent r2 (Bohr^2): 1415.0459
Zero-point vibrational energy (Hartree): 0.181426
Internal energy at 0 K (Hartree): -424.261604
Internal energy at 298.15 K (Hartree): -424.251862
Enthalpy at 298.15 K (Hartree): -424.250918
Free energy at 298.15 K (Hartree): -424.29787
Heat capacity at 298.15 K (cal/mol K): 34.954
Atomization energy at 0 K (kcal/mol): -2009.136980894
Atomization energy at 298.15 K (kcal/mol): -2021.6877884031
Atomization enthalpy at 298.15 K (kcal/mol): -2033.5426884311
Atomization free energy at 298.15 K (kcal/mol): -1869.012338667