Molecule SMILES: OCC(CCC#C)C=O
Rotational constants A, B, C (GHz): 3.08384, 0.74587, 0.62808
Dipole moment mu (Debye): 2.5545
Isotropic polarizability alpha (Bohr^3): 78.51
HOMO energy (Hartree): -0.2528
LUMO energy (Hartree): -0.0263
HOMO-LUMO gap (Hartree): 0.2265
Electronic spatial extent r2 (Bohr^2): 1729.0628
Zero-point vibrational energy (Hartree): 0.155361
Internal energy at 0 K (Hartree): -422.995143
Internal energy at 298.15 K (Hartree): -422.984483
Enthalpy at 298.15 K (Hartree): -422.983539
Free energy at 298.15 K (Hartree): -423.032125
Heat capacity at 298.15 K (cal/mol K): 37.024
Atomization energy at 0 K (kcal/mol): -1842.2729251591
Atomization energy at 298.15 K (kcal/mol): -1852.4705739181
Atomization enthalpy at 298.15 K (kcal/mol): -1863.139481936
Atomization free energy at 298.15 K (kcal/mol): -1715.968541148