Molecule SMILES: CCC(O)CC1CC1C
Rotational constants A, B, C (GHz): 3.82795, 0.70743, 0.64572
Dipole moment mu (Debye): 1.3788
Isotropic polarizability alpha (Bohr^3): 89.93
HOMO energy (Hartree): -0.2514
LUMO energy (Hartree): 0.0706
HOMO-LUMO gap (Hartree): 0.322
Electronic spatial extent r2 (Bohr^2): 1868.1448
Zero-point vibrational energy (Hartree): 0.226745
Internal energy at 0 K (Hartree): -389.486207
Internal energy at 298.15 K (Hartree): -389.474935
Enthalpy at 298.15 K (Hartree): -389.47399
Free energy at 298.15 K (Hartree): -389.523555
Heat capacity at 298.15 K (cal/mol K): 41.038
Atomization energy at 0 K (kcal/mol): -2286.067997756
Atomization energy at 298.15 K (kcal/mol): -2301.21355498
Atomization enthalpy at 298.15 K (kcal/mol): -2315.439811519
Atomization free energy at 298.15 K (kcal/mol): -2120.136420395