Molecule SMILES: O=CCC(=O)CC1CO1
Rotational constants A, B, C (GHz): 5.38947, 0.65885, 0.62598
Dipole moment mu (Debye): 2.5584
Isotropic polarizability alpha (Bohr^3): 71.0
HOMO energy (Hartree): -0.2532
LUMO energy (Hartree): -0.0406
HOMO-LUMO gap (Hartree): 0.2126
Electronic spatial extent r2 (Bohr^2): 1729.904
Zero-point vibrational energy (Hartree): 0.13211
Internal energy at 0 K (Hartree): -458.960092
Internal energy at 298.15 K (Hartree): -458.950544
Enthalpy at 298.15 K (Hartree): -458.9496
Free energy at 298.15 K (Hartree): -458.99707
Heat capacity at 298.15 K (cal/mol K): 32.331
Atomization energy at 0 K (kcal/mol): -1683.9448743511
Atomization energy at 298.15 K (kcal/mol): -1693.062580121
Atomization enthalpy at 298.15 K (kcal/mol): -1702.545496129
Atomization free energy at 298.15 K (kcal/mol): -1570.7529184041