Molecule SMILES: CCC(OC)C(=O)C=O
Rotational constants A, B, C (GHz): 1.80772, 1.35716, 0.92463
Dipole moment mu (Debye): 0.8114
Isotropic polarizability alpha (Bohr^3): 73.55
HOMO energy (Hartree): -0.2428
LUMO energy (Hartree): -0.0995
HOMO-LUMO gap (Hartree): 0.1432
Electronic spatial extent r2 (Bohr^2): 1337.7967
Zero-point vibrational energy (Hartree): 0.154839
Internal energy at 0 K (Hartree): -460.169504
Internal energy at 298.15 K (Hartree): -460.158832
Enthalpy at 298.15 K (Hartree): -460.157888
Free energy at 298.15 K (Hartree): -460.206089
Heat capacity at 298.15 K (cal/mol K): 36.21
Atomization energy at 0 K (kcal/mol): -1815.0101691451
Atomization energy at 298.15 K (kcal/mol): -1825.199660287
Atomization enthalpy at 298.15 K (kcal/mol): -1835.868568305
Atomization free energy at 298.15 K (kcal/mol): -1688.2006403891