Molecule SMILES: CC1CC11C(O)CC1=O
Rotational constants A, B, C (GHz): 2.1507, 1.61058, 1.09309
Dipole moment mu (Debye): 3.2361
Isotropic polarizability alpha (Bohr^3): 78.08
HOMO energy (Hartree): -0.2341
LUMO energy (Hartree): -0.0176
HOMO-LUMO gap (Hartree): 0.2166
Electronic spatial extent r2 (Bohr^2): 1155.4187
Zero-point vibrational energy (Hartree): 0.157146
Internal energy at 0 K (Hartree): -423.022821
Internal energy at 298.15 K (Hartree): -423.01358
Enthalpy at 298.15 K (Hartree): -423.012636
Free energy at 298.15 K (Hartree): -423.056995
Heat capacity at 298.15 K (cal/mol K): 34.43
Atomization energy at 0 K (kcal/mol): -1859.6411192611
Atomization energy at 298.15 K (kcal/mol): -1870.7292032911
Atomization enthalpy at 298.15 K (kcal/mol): -1881.398111309
Atomization free energy at 298.15 K (kcal/mol): -1731.574689978