Molecule SMILES: CC1C(CO)C1C1CC1
Rotational constants A, B, C (GHz): 1.86399, 1.32404, 0.90311
Dipole moment mu (Debye): 1.3875
Isotropic polarizability alpha (Bohr^3): 86.87
HOMO energy (Hartree): -0.2381
LUMO energy (Hartree): 0.0762
HOMO-LUMO gap (Hartree): 0.3143
Electronic spatial extent r2 (Bohr^2): 1402.8511
Zero-point vibrational energy (Hartree): 0.204811
Internal energy at 0 K (Hartree): -388.254821
Internal energy at 298.15 K (Hartree): -388.244566
Enthalpy at 298.15 K (Hartree): -388.243622
Free energy at 298.15 K (Hartree): -388.290836
Heat capacity at 298.15 K (cal/mol K): 37.724
Atomization energy at 0 K (kcal/mol): -2141.213820196
Atomization energy at 298.15 K (kcal/mol): -2155.2204485851
Atomization enthalpy at 298.15 K (kcal/mol): -2168.261340623
Atomization free energy at 298.15 K (kcal/mol): -1987.8167351101