Molecule SMILES: CC1=CCC(=O)C1(C)O
Rotational constants A, B, C (GHz): 2.24236, 1.67047, 1.23303
Dipole moment mu (Debye): 2.2797
Isotropic polarizability alpha (Bohr^3): 77.36
HOMO energy (Hartree): -0.2459
LUMO energy (Hartree): -0.0256
HOMO-LUMO gap (Hartree): 0.2203
Electronic spatial extent r2 (Bohr^2): 1092.4712
Zero-point vibrational energy (Hartree): 0.156844
Internal energy at 0 K (Hartree): -423.067413
Internal energy at 298.15 K (Hartree): -423.058002
Enthalpy at 298.15 K (Hartree): -423.057058
Free energy at 298.15 K (Hartree): -423.101249
Heat capacity at 298.15 K (cal/mol K): 35.305
Atomization energy at 0 K (kcal/mol): -1887.6230005891
Atomization energy at 298.15 K (kcal/mol): -1898.6044080891
Atomization enthalpy at 298.15 K (kcal/mol): -1909.273316107
Atomization free energy at 298.15 K (kcal/mol): -1759.3444732641