Molecule SMILES: CC1(CC1)C(=O)CC=O
Rotational constants A, B, C (GHz): 3.57617, 0.9157, 0.79352
Dipole moment mu (Debye): 4.154
Isotropic polarizability alpha (Bohr^3): 77.26
HOMO energy (Hartree): -0.2454
LUMO energy (Hartree): -0.0276
HOMO-LUMO gap (Hartree): 0.2178
Electronic spatial extent r2 (Bohr^2): 1453.2902
Zero-point vibrational energy (Hartree): 0.15587
Internal energy at 0 K (Hartree): -423.04536
Internal energy at 298.15 K (Hartree): -423.035563
Enthalpy at 298.15 K (Hartree): -423.034619
Free energy at 298.15 K (Hartree): -423.081585
Heat capacity at 298.15 K (cal/mol K): 34.882
Atomization energy at 0 K (kcal/mol): -1873.7845446121
Atomization energy at 298.15 K (kcal/mol): -1884.5237336381
Atomization enthalpy at 298.15 K (kcal/mol): -1895.1926416561
Atomization free energy at 298.15 K (kcal/mol): -1747.0051362881