Molecule SMILES: CC1C(CO)CC11CC1
Rotational constants A, B, C (GHz): 2.59004, 1.1568, 0.96836
Dipole moment mu (Debye): 1.3337
Isotropic polarizability alpha (Bohr^3): 85.85
HOMO energy (Hartree): -0.2578
LUMO energy (Hartree): 0.0783
HOMO-LUMO gap (Hartree): 0.3361
Electronic spatial extent r2 (Bohr^2): 1339.5034
Zero-point vibrational energy (Hartree): 0.204928
Internal energy at 0 K (Hartree): -388.26229
Internal energy at 298.15 K (Hartree): -388.252537
Enthalpy at 298.15 K (Hartree): -388.251593
Free energy at 298.15 K (Hartree): -388.296798
Heat capacity at 298.15 K (cal/mol K): 37.246
Atomization energy at 0 K (kcal/mol): -2145.9006849171
Atomization energy at 298.15 K (kcal/mol): -2160.2223228241
Atomization enthalpy at 298.15 K (kcal/mol): -2173.263214862
Atomization free energy at 298.15 K (kcal/mol): -1991.5579437681