Molecule SMILES: CC1CCC2C(CO)C12
Rotational constants A, B, C (GHz): 2.3241, 1.27634, 1.10815
Dipole moment mu (Debye): 1.2454
Isotropic polarizability alpha (Bohr^3): 85.09
HOMO energy (Hartree): -0.2532
LUMO energy (Hartree): 0.0749
HOMO-LUMO gap (Hartree): 0.3281
Electronic spatial extent r2 (Bohr^2): 1257.5722
Zero-point vibrational energy (Hartree): 0.207077
Internal energy at 0 K (Hartree): -388.285952
Internal energy at 298.15 K (Hartree): -388.27663
Enthalpy at 298.15 K (Hartree): -388.275686
Free energy at 298.15 K (Hartree): -388.320212
Heat capacity at 298.15 K (cal/mol K): 35.64
Atomization energy at 0 K (kcal/mol): -2160.7488028751
Atomization energy at 298.15 K (kcal/mol): -2175.3408971611
Atomization enthalpy at 298.15 K (kcal/mol): -2188.381789199
Atomization free energy at 298.15 K (kcal/mol): -2006.2504394941