Molecule SMILES: CCC(=O)C1CCCO1
Rotational constants A, B, C (GHz): 3.74794, 0.95786, 0.88282
Dipole moment mu (Debye): 2.9747
Isotropic polarizability alpha (Bohr^3): 78.76
HOMO energy (Hartree): -0.2292
LUMO energy (Hartree): -0.0088
HOMO-LUMO gap (Hartree): 0.2205
Electronic spatial extent r2 (Bohr^2): 1424.5656
Zero-point vibrational energy (Hartree): 0.182068
Internal energy at 0 K (Hartree): -424.255785
Internal energy at 298.15 K (Hartree): -424.246161
Enthalpy at 298.15 K (Hartree): -424.245217
Free energy at 298.15 K (Hartree): -424.291938
Heat capacity at 298.15 K (cal/mol K): 34.206
Atomization energy at 0 K (kcal/mol): -2005.4855060231
Atomization energy at 298.15 K (kcal/mol): -2018.110359594
Atomization enthalpy at 298.15 K (kcal/mol): -2029.965259622
Atomization free energy at 298.15 K (kcal/mol): -1865.289955279