Molecule SMILES: CCC#CC(OC)C=O
Rotational constants A, B, C (GHz): 2.80318, 0.7066, 0.59822
Dipole moment mu (Debye): 1.9151
Isotropic polarizability alpha (Bohr^3): 84.49
HOMO energy (Hartree): -0.2402
LUMO energy (Hartree): -0.0366
HOMO-LUMO gap (Hartree): 0.2036
Electronic spatial extent r2 (Bohr^2): 1909.6237
Zero-point vibrational energy (Hartree): 0.154784
Internal energy at 0 K (Hartree): -422.992461
Internal energy at 298.15 K (Hartree): -422.98132
Enthalpy at 298.15 K (Hartree): -422.980375
Free energy at 298.15 K (Hartree): -423.031994
Heat capacity at 298.15 K (cal/mol K): 36.841
Atomization energy at 0 K (kcal/mol): -1840.5899460211
Atomization energy at 298.15 K (kcal/mol): -1850.485762951
Atomization enthalpy at 298.15 K (kcal/mol): -1861.15404346
Atomization free energy at 298.15 K (kcal/mol): -1715.8863374691