Molecule SMILES: CCC(O)C1(C)CC1
Rotational constants A, B, C (GHz): 3.21598, 1.28935, 1.2378
Dipole moment mu (Debye): 1.4954
Isotropic polarizability alpha (Bohr^3): 77.96
HOMO energy (Hartree): -0.2581
LUMO energy (Hartree): 0.0706
HOMO-LUMO gap (Hartree): 0.3287
Electronic spatial extent r2 (Bohr^2): 1153.9356
Zero-point vibrational energy (Hartree): 0.198444
Internal energy at 0 K (Hartree): -350.199406
Internal energy at 298.15 K (Hartree): -350.189677
Enthalpy at 298.15 K (Hartree): -350.188733
Free energy at 298.15 K (Hartree): -350.233476
Heat capacity at 298.15 K (cal/mol K): 36.385
Atomization energy at 0 K (kcal/mol): -2010.288459909
Atomization energy at 298.15 K (kcal/mol): -2023.7359777791
Atomization enthalpy at 298.15 K (kcal/mol): -2036.184501321
Atomization free energy at 298.15 K (kcal/mol): -1864.797988223