Molecule SMILES: CC1CCC(=O)C1=O
Rotational constants A, B, C (GHz): 3.191, 1.94974, 1.27281
Dipole moment mu (Debye): 4.4675
Isotropic polarizability alpha (Bohr^3): 64.97
HOMO energy (Hartree): -0.2299
LUMO energy (Hartree): -0.0869
HOMO-LUMO gap (Hartree): 0.143
Electronic spatial extent r2 (Bohr^2): 936.7191
Zero-point vibrational energy (Hartree): 0.129787
Internal energy at 0 K (Hartree): -383.785778
Internal energy at 298.15 K (Hartree): -383.778048
Enthalpy at 298.15 K (Hartree): -383.777103
Free energy at 298.15 K (Hartree): -383.818036
Heat capacity at 298.15 K (cal/mol K): 28.278
Atomization energy at 0 K (kcal/mol): -1615.0851742361
Atomization energy at 298.15 K (kcal/mol): -1624.4551386241
Atomization enthalpy at 298.15 K (kcal/mol): -1633.345058627
Atomization free energy at 298.15 K (kcal/mol): -1508.3145178861