Molecule SMILES: CC(CCC=O)OC=O
Rotational constants A, B, C (GHz): 2.56517, 0.74204, 0.60253
Dipole moment mu (Debye): 3.5213
Isotropic polarizability alpha (Bohr^3): 75.01
HOMO energy (Hartree): -0.2573
LUMO energy (Hartree): -0.0274
HOMO-LUMO gap (Hartree): 0.2299
Electronic spatial extent r2 (Bohr^2): 1785.7616
Zero-point vibrational energy (Hartree): 0.155459
Internal energy at 0 K (Hartree): -460.200916
Internal energy at 298.15 K (Hartree): -460.190483
Enthalpy at 298.15 K (Hartree): -460.189539
Free energy at 298.15 K (Hartree): -460.238313
Heat capacity at 298.15 K (cal/mol K): 35.212
Atomization energy at 0 K (kcal/mol): -1834.7214818531
Atomization energy at 298.15 K (kcal/mol): -1845.060947646
Atomization enthalpy at 298.15 K (kcal/mol): -1855.7298556641
Atomization free energy at 298.15 K (kcal/mol): -1708.4214904051