Molecule SMILES: CCC1(CC(O)C1)C=O
Rotational constants A, B, C (GHz): 2.15304, 1.25169, 0.94279
Dipole moment mu (Debye): 1.4232
Isotropic polarizability alpha (Bohr^3): 79.09
HOMO energy (Hartree): -0.2477
LUMO energy (Hartree): -0.022
HOMO-LUMO gap (Hartree): 0.2256
Electronic spatial extent r2 (Bohr^2): 1329.5951
Zero-point vibrational energy (Hartree): 0.179954
Internal energy at 0 K (Hartree): -424.226483
Internal energy at 298.15 K (Hartree): -424.216381
Enthalpy at 298.15 K (Hartree): -424.215437
Free energy at 298.15 K (Hartree): -424.262311
Heat capacity at 298.15 K (cal/mol K): 36.714
Atomization energy at 0 K (kcal/mol): -1987.098237305
Atomization energy at 298.15 K (kcal/mol): -1999.4231415741
Atomization enthalpy at 298.15 K (kcal/mol): -2011.2780416021
Atomization free energy at 298.15 K (kcal/mol): -1846.6987461361