Molecule SMILES: CCCC(CO)CC=O
Rotational constants A, B, C (GHz): 3.32499, 0.71337, 0.61711
Dipole moment mu (Debye): 3.1034
Isotropic polarizability alpha (Bohr^3): 83.78
HOMO energy (Hartree): -0.2515
LUMO energy (Hartree): -0.0223
HOMO-LUMO gap (Hartree): 0.2291
Electronic spatial extent r2 (Bohr^2): 1850.0565
Zero-point vibrational energy (Hartree): 0.20288
Internal energy at 0 K (Hartree): -425.439496
Internal energy at 298.15 K (Hartree): -425.428202
Enthalpy at 298.15 K (Hartree): -425.427258
Free energy at 298.15 K (Hartree): -425.477269
Heat capacity at 298.15 K (cal/mol K): 39.384
Atomization energy at 0 K (kcal/mol): -2120.4231920081
Atomization energy at 298.15 K (kcal/mol): -2133.7772110371
Atomization enthalpy at 298.15 K (kcal/mol): -2146.818103075
Atomization free energy at 298.15 K (kcal/mol): -1967.873244072