Molecule SMILES: CC1(CO)C2CC1C2=O
Rotational constants A, B, C (GHz): 2.44041, 1.55496, 1.13845
Dipole moment mu (Debye): 2.4155
Isotropic polarizability alpha (Bohr^3): 75.56
HOMO energy (Hartree): -0.2439
LUMO energy (Hartree): 0.0081
HOMO-LUMO gap (Hartree): 0.252
Electronic spatial extent r2 (Bohr^2): 1110.9288
Zero-point vibrational energy (Hartree): 0.158298
Internal energy at 0 K (Hartree): -422.983215
Internal energy at 298.15 K (Hartree): -422.974496
Enthalpy at 298.15 K (Hartree): -422.973551
Free energy at 298.15 K (Hartree): -423.016376
Heat capacity at 298.15 K (cal/mol K): 33.448
Atomization energy at 0 K (kcal/mol): -1834.787997807
Atomization energy at 298.15 K (kcal/mol): -1846.203641535
Atomization enthalpy at 298.15 K (kcal/mol): -1856.871922044
Atomization free energy at 298.15 K (kcal/mol): -1706.085901907