Molecule SMILES: CC1(C)CC1C(=O)C=O
Rotational constants A, B, C (GHz): 2.57913, 1.12991, 0.95767
Dipole moment mu (Debye): 1.904
Isotropic polarizability alpha (Bohr^3): 79.3
HOMO energy (Hartree): -0.2458
LUMO energy (Hartree): -0.0899
HOMO-LUMO gap (Hartree): 0.1559
Electronic spatial extent r2 (Bohr^2): 1308.6144
Zero-point vibrational energy (Hartree): 0.156141
Internal energy at 0 K (Hartree): -423.046259
Internal energy at 298.15 K (Hartree): -423.036548
Enthalpy at 298.15 K (Hartree): -423.035604
Free energy at 298.15 K (Hartree): -423.081013
Heat capacity at 298.15 K (cal/mol K): 35.286
Atomization energy at 0 K (kcal/mol): -1874.3486752031
Atomization energy at 298.15 K (kcal/mol): -1885.1418300031
Atomization enthalpy at 298.15 K (kcal/mol): -1895.810738021
Atomization free energy at 298.15 K (kcal/mol): -1746.6462011401