Molecule SMILES: CC(O)CCC1CO1
Rotational constants A, B, C (GHz): 5.13412, 0.85203, 0.81524
Dipole moment mu (Debye): 1.1848
Isotropic polarizability alpha (Bohr^3): 71.94
HOMO energy (Hartree): -0.2623
LUMO energy (Hartree): 0.0736
HOMO-LUMO gap (Hartree): 0.3359
Electronic spatial extent r2 (Bohr^2): 1457.694
Zero-point vibrational energy (Hartree): 0.17505
Internal energy at 0 K (Hartree): -386.120834
Internal energy at 298.15 K (Hartree): -386.111458
Enthalpy at 298.15 K (Hartree): -386.110513
Free energy at 298.15 K (Hartree): -386.155681
Heat capacity at 298.15 K (cal/mol K): 33.607
Atomization energy at 0 K (kcal/mol): -1824.6505899121
Atomization energy at 298.15 K (kcal/mol): -1836.541885462
Atomization enthalpy at 298.15 K (kcal/mol): -1847.803789485
Atomization free energy at 298.15 K (kcal/mol): -1692.762630819