Molecule SMILES: CC1CCC(O1)C=O
Rotational constants A, B, C (GHz): 3.39487, 1.64295, 1.30792
Dipole moment mu (Debye): 3.0627
Isotropic polarizability alpha (Bohr^3): 68.37
HOMO energy (Hartree): -0.2388
LUMO energy (Hartree): -0.0201
HOMO-LUMO gap (Hartree): 0.2187
Electronic spatial extent r2 (Bohr^2): 986.6481
Zero-point vibrational energy (Hartree): 0.153253
Internal energy at 0 K (Hartree): -384.961313
Internal energy at 298.15 K (Hartree): -384.953182
Enthalpy at 298.15 K (Hartree): -384.952238
Free energy at 298.15 K (Hartree): -384.994446
Heat capacity at 298.15 K (cal/mol K): 29.305
Atomization energy at 0 K (kcal/mol): -1724.8923466371
Atomization energy at 298.15 K (kcal/mol): -1735.7877854041
Atomization enthalpy at 298.15 K (kcal/mol): -1745.864324926
Atomization free energy at 298.15 K (kcal/mol): -1605.29979889