Molecule SMILES: CC(=O)C#CCCOC
Rotational constants A, B, C (GHz): 5.81223, 0.47387, 0.44299
Dipole moment mu (Debye): 2.5381
Isotropic polarizability alpha (Bohr^3): 85.15
HOMO energy (Hartree): -0.2547
LUMO energy (Hartree): -0.0461
HOMO-LUMO gap (Hartree): 0.2086
Electronic spatial extent r2 (Bohr^2): 2428.072
Zero-point vibrational energy (Hartree): 0.155306
Internal energy at 0 K (Hartree): -423.008415
Internal energy at 298.15 K (Hartree): -422.997332
Enthalpy at 298.15 K (Hartree): -422.996388
Free energy at 298.15 K (Hartree): -423.047668
Heat capacity at 298.15 K (cal/mol K): 36.5
Atomization energy at 0 K (kcal/mol): -1850.6012246071
Atomization energy at 298.15 K (kcal/mol): -1860.533437059
Atomization enthalpy at 298.15 K (kcal/mol): -1871.202345077
Atomization free energy at 298.15 K (kcal/mol): -1725.721913535