Molecule SMILES: COCC(O)CCC=O
Rotational constants A, B, C (GHz): 6.05108, 0.52397, 0.49995
Dipole moment mu (Debye): 4.2842
Isotropic polarizability alpha (Bohr^3): 78.09
HOMO energy (Hartree): -0.2457
LUMO energy (Hartree): -0.0157
HOMO-LUMO gap (Hartree): 0.23
Electronic spatial extent r2 (Bohr^2): 2164.6551
Zero-point vibrational energy (Hartree): 0.179086
Internal energy at 0 K (Hartree): -461.360427
Internal energy at 298.15 K (Hartree): -461.349461
Enthalpy at 298.15 K (Hartree): -461.348517
Free energy at 298.15 K (Hartree): -461.398004
Heat capacity at 298.15 K (cal/mol K): 37.487
Atomization energy at 0 K (kcal/mol): -1934.4734500381
Atomization energy at 298.15 K (kcal/mol): -1946.2555590221
Atomization enthalpy at 298.15 K (kcal/mol): -1958.1104590501
Atomization free energy at 298.15 K (kcal/mol): -1794.9154484381