Molecule SMILES: CCC1(CO)CCC1C
Rotational constants A, B, C (GHz): 1.90727, 1.29558, 1.13927
Dipole moment mu (Debye): 1.3872
Isotropic polarizability alpha (Bohr^3): 88.46
HOMO energy (Hartree): -0.2606
LUMO energy (Hartree): 0.0749
HOMO-LUMO gap (Hartree): 0.3355
Electronic spatial extent r2 (Bohr^2): 1315.2221
Zero-point vibrational energy (Hartree): 0.22772
Internal energy at 0 K (Hartree): -389.481061
Internal energy at 298.15 K (Hartree): -389.470368
Enthalpy at 298.15 K (Hartree): -389.469424
Free energy at 298.15 K (Hartree): -389.516123
Heat capacity at 298.15 K (cal/mol K): 40.391
Atomization energy at 0 K (kcal/mol): -2282.8388364421
Atomization energy at 298.15 K (kcal/mol): -2298.3477213771
Atomization enthalpy at 298.15 K (kcal/mol): -2312.574605425
Atomization free energy at 298.15 K (kcal/mol): -2115.472773507