Molecule SMILES: CCC(O)C1CCC1=O
Rotational constants A, B, C (GHz): 3.05204, 1.03908, 0.93495
Dipole moment mu (Debye): 2.276
Isotropic polarizability alpha (Bohr^3): 79.21
HOMO energy (Hartree): -0.2447
LUMO energy (Hartree): -0.0244
HOMO-LUMO gap (Hartree): 0.2203
Electronic spatial extent r2 (Bohr^2): 1370.5588
Zero-point vibrational energy (Hartree): 0.180802
Internal energy at 0 K (Hartree): -424.241479
Internal energy at 298.15 K (Hartree): -424.231686
Enthalpy at 298.15 K (Hartree): -424.230742
Free energy at 298.15 K (Hartree): -424.276545
Heat capacity at 298.15 K (cal/mol K): 36.088
Atomization energy at 0 K (kcal/mol): -1996.5083622691
Atomization energy at 298.15 K (kcal/mol): -2009.0271668191
Atomization enthalpy at 298.15 K (kcal/mol): -2020.882066847
Atomization free energy at 298.15 K (kcal/mol): -1855.630709242