Molecule SMILES: CC1(C)CC2C1OC2=O
Rotational constants A, B, C (GHz): 3.4407, 1.25805, 1.16871
Dipole moment mu (Debye): 4.2052
Isotropic polarizability alpha (Bohr^3): 74.9
HOMO energy (Hartree): -0.2706
LUMO energy (Hartree): 0.0092
HOMO-LUMO gap (Hartree): 0.2798
Electronic spatial extent r2 (Bohr^2): 1127.9115
Zero-point vibrational energy (Hartree): 0.158633
Internal energy at 0 K (Hartree): -423.048331
Internal energy at 298.15 K (Hartree): -423.039933
Enthalpy at 298.15 K (Hartree): -423.038988
Free energy at 298.15 K (Hartree): -423.081099
Heat capacity at 298.15 K (cal/mol K): 32.351
Atomization energy at 0 K (kcal/mol): -1875.6488738511
Atomization energy at 298.15 K (kcal/mol): -1887.2659479681
Atomization enthalpy at 298.15 K (kcal/mol): -1897.9342284771
Atomization free energy at 298.15 K (kcal/mol): -1746.7001669141