Molecule SMILES: CC1CC(C)C(C=O)=C1
Rotational constants A, B, C (GHz): 2.88134, 1.13668, 0.87403
Dipole moment mu (Debye): 3.3972
Isotropic polarizability alpha (Bohr^3): 88.29
HOMO energy (Hartree): -0.246
LUMO energy (Hartree): -0.0532
HOMO-LUMO gap (Hartree): 0.1927
Electronic spatial extent r2 (Bohr^2): 1373.4453
Zero-point vibrational energy (Hartree): 0.18194
Internal energy at 0 K (Hartree): -387.131319
Internal energy at 298.15 K (Hartree): -387.121978
Enthalpy at 298.15 K (Hartree): -387.121033
Free energy at 298.15 K (Hartree): -387.165457
Heat capacity at 298.15 K (cal/mol K): 34.893
Atomization energy at 0 K (kcal/mol): -2064.0578235921
Atomization energy at 298.15 K (kcal/mol): -2076.8608897191
Atomization enthalpy at 298.15 K (kcal/mol): -2088.715162238
Atomization free energy at 298.15 K (kcal/mol): -1922.8538658851