Molecule SMILES: COC(CCC#C)C=O
Rotational constants A, B, C (GHz): 2.59232, 0.81526, 0.64802
Dipole moment mu (Debye): 2.0118
Isotropic polarizability alpha (Bohr^3): 79.88
HOMO energy (Hartree): -0.2473
LUMO energy (Hartree): -0.0362
HOMO-LUMO gap (Hartree): 0.2111
Electronic spatial extent r2 (Bohr^2): 1697.2086
Zero-point vibrational energy (Hartree): 0.154627
Internal energy at 0 K (Hartree): -422.988724
Internal energy at 298.15 K (Hartree): -422.978013
Enthalpy at 298.15 K (Hartree): -422.977069
Free energy at 298.15 K (Hartree): -423.025793
Heat capacity at 298.15 K (cal/mol K): 36.798
Atomization energy at 0 K (kcal/mol): -1838.2449448881
Atomization energy at 298.15 K (kcal/mol): -1848.410590688
Atomization enthalpy at 298.15 K (kcal/mol): -1859.079498706
Atomization free energy at 298.15 K (kcal/mol): -1711.9951541601