Molecule SMILES: CCC(=O)CCC1CO1
Rotational constants A, B, C (GHz): 5.54544, 0.59573, 0.56146
Dipole moment mu (Debye): 1.491
Isotropic polarizability alpha (Bohr^3): 80.06
HOMO energy (Hartree): -0.2444
LUMO energy (Hartree): -0.0092
HOMO-LUMO gap (Hartree): 0.2352
Electronic spatial extent r2 (Bohr^2): 2000.931
Zero-point vibrational energy (Hartree): 0.179493
Internal energy at 0 K (Hartree): -424.231221
Internal energy at 298.15 K (Hartree): -424.220737
Enthalpy at 298.15 K (Hartree): -424.219793
Free energy at 298.15 K (Hartree): -424.2692
Heat capacity at 298.15 K (cal/mol K): 36.165
Atomization energy at 0 K (kcal/mol): -1990.0713749471
Atomization energy at 298.15 K (kcal/mol): -2002.156570778
Atomization enthalpy at 298.15 K (kcal/mol): -2014.011470806
Atomization free energy at 298.15 K (kcal/mol): -1851.021655637