Molecule SMILES: CCC(CO)C=O
Rotational constants A, B, C (GHz): 3.4465, 1.88323, 1.32009
Dipole moment mu (Debye): 3.9073
Isotropic polarizability alpha (Bohr^3): 61.17
HOMO energy (Hartree): -0.2432
LUMO energy (Hartree): -0.0154
HOMO-LUMO gap (Hartree): 0.2278
Electronic spatial extent r2 (Bohr^2): 923.7441
Zero-point vibrational energy (Hartree): 0.145728
Internal energy at 0 K (Hartree): -346.861463
Internal energy at 298.15 K (Hartree): -346.852687
Enthalpy at 298.15 K (Hartree): -346.851743
Free energy at 298.15 K (Hartree): -346.895032
Heat capacity at 298.15 K (cal/mol K): 29.935
Atomization energy at 0 K (kcal/mol): -1566.0836239351
Atomization energy at 298.15 K (kcal/mol): -1575.685139144
Atomization enthalpy at 298.15 K (kcal/mol): -1585.16931017
Atomization free energy at 298.15 K (kcal/mol): -1455.8917885171