Molecule SMILES: CC1CCC2(CC2)C1=O
Rotational constants A, B, C (GHz): 2.72656, 1.44749, 1.07404
Dipole moment mu (Debye): 2.7136
Isotropic polarizability alpha (Bohr^3): 83.34
HOMO energy (Hartree): -0.234
LUMO energy (Hartree): -0.0117
HOMO-LUMO gap (Hartree): 0.2223
Electronic spatial extent r2 (Bohr^2): 1192.0716
Zero-point vibrational energy (Hartree): 0.183046
Internal energy at 0 K (Hartree): -387.126695
Internal energy at 298.15 K (Hartree): -387.117967
Enthalpy at 298.15 K (Hartree): -387.117023
Free energy at 298.15 K (Hartree): -387.160034
Heat capacity at 298.15 K (cal/mol K): 33.738
Atomization energy at 0 K (kcal/mol): -2061.156221976
Atomization energy at 298.15 K (kcal/mol): -2074.3439511201
Atomization enthalpy at 298.15 K (kcal/mol): -2086.198851148
Atomization free energy at 298.15 K (kcal/mol): -1919.4508845781