Molecule SMILES: CC1CC1C1CC(=O)C1
Rotational constants A, B, C (GHz): 4.09011, 0.84523, 0.75688
Dipole moment mu (Debye): 3.0525
Isotropic polarizability alpha (Bohr^3): 83.96
HOMO energy (Hartree): -0.2371
LUMO energy (Hartree): -0.0155
HOMO-LUMO gap (Hartree): 0.2216
Electronic spatial extent r2 (Bohr^2): 1532.9928
Zero-point vibrational energy (Hartree): 0.181112
Internal energy at 0 K (Hartree): -387.089906
Internal energy at 298.15 K (Hartree): -387.080672
Enthalpy at 298.15 K (Hartree): -387.079728
Free energy at 298.15 K (Hartree): -387.124693
Heat capacity at 298.15 K (cal/mol K): 34.712
Atomization energy at 0 K (kcal/mol): -2038.070793375
Atomization energy at 298.15 K (kcal/mol): -2050.9410029651
Atomization enthalpy at 298.15 K (kcal/mol): -2062.795902993
Atomization free energy at 298.15 K (kcal/mol): -1897.2740890091