Molecule SMILES: CCC(O)CCC1CC1
Rotational constants A, B, C (GHz): 4.69428, 0.57734, 0.54069
Dipole moment mu (Debye): 1.419
Isotropic polarizability alpha (Bohr^3): 90.19
HOMO energy (Hartree): -0.2567
LUMO energy (Hartree): 0.0724
HOMO-LUMO gap (Hartree): 0.3291
Electronic spatial extent r2 (Bohr^2): 2147.1651
Zero-point vibrational energy (Hartree): 0.227317
Internal energy at 0 K (Hartree): -389.486209
Internal energy at 298.15 K (Hartree): -389.475191
Enthalpy at 298.15 K (Hartree): -389.474246
Free energy at 298.15 K (Hartree): -389.523263
Heat capacity at 298.15 K (cal/mol K): 40.288
Atomization energy at 0 K (kcal/mol): -2286.069252774
Atomization energy at 298.15 K (kcal/mol): -2301.374197284
Atomization enthalpy at 298.15 K (kcal/mol): -2315.600453823
Atomization free energy at 298.15 K (kcal/mol): -2119.953187767