Molecule SMILES: CCC1CC2C(O)CC12
Rotational constants A, B, C (GHz): 3.11466, 1.00983, 0.97281
Dipole moment mu (Debye): 1.3235
Isotropic polarizability alpha (Bohr^3): 85.38
HOMO energy (Hartree): -0.2475
LUMO energy (Hartree): 0.0727
HOMO-LUMO gap (Hartree): 0.3202
Electronic spatial extent r2 (Bohr^2): 1379.6565
Zero-point vibrational energy (Hartree): 0.206082
Internal energy at 0 K (Hartree): -388.266213
Internal energy at 298.15 K (Hartree): -388.256967
Enthalpy at 298.15 K (Hartree): -388.256023
Free energy at 298.15 K (Hartree): -388.300328
Heat capacity at 298.15 K (cal/mol K): 35.755
Atomization energy at 0 K (kcal/mol): -2148.3624027241
Atomization energy at 298.15 K (kcal/mol): -2163.0021876941
Atomization enthalpy at 298.15 K (kcal/mol): -2176.043079732
Atomization free energy at 298.15 K (kcal/mol): -1993.7730505381