Molecule SMILES: CC(CCO)C(C)C=O
Rotational constants A, B, C (GHz): 2.13279, 0.91361, 0.67501
Dipole moment mu (Debye): 3.9899
Isotropic polarizability alpha (Bohr^3): 83.09
HOMO energy (Hartree): -0.2444
LUMO energy (Hartree): -0.0179
HOMO-LUMO gap (Hartree): 0.2265
Electronic spatial extent r2 (Bohr^2): 1696.4345
Zero-point vibrational energy (Hartree): 0.202084
Internal energy at 0 K (Hartree): -425.435048
Internal energy at 298.15 K (Hartree): -425.423482
Enthalpy at 298.15 K (Hartree): -425.422537
Free energy at 298.15 K (Hartree): -425.47306
Heat capacity at 298.15 K (cal/mol K): 40.354
Atomization energy at 0 K (kcal/mol): -2117.6320319761
Atomization energy at 298.15 K (kcal/mol): -2130.815368557
Atomization enthalpy at 298.15 K (kcal/mol): -2143.855633086
Atomization free energy at 298.15 K (kcal/mol): -1965.232058691