Molecule SMILES: CCOC(CC=O)C#C
Rotational constants A, B, C (GHz): 1.81759, 1.0545, 0.69604
Dipole moment mu (Debye): 3.1684
Isotropic polarizability alpha (Bohr^3): 79.65
HOMO energy (Hartree): -0.248
LUMO energy (Hartree): -0.0258
HOMO-LUMO gap (Hartree): 0.2222
Electronic spatial extent r2 (Bohr^2): 1605.88
Zero-point vibrational energy (Hartree): 0.15443
Internal energy at 0 K (Hartree): -422.991648
Internal energy at 298.15 K (Hartree): -422.980932
Enthalpy at 298.15 K (Hartree): -422.979988
Free energy at 298.15 K (Hartree): -423.028847
Heat capacity at 298.15 K (cal/mol K): 36.819
Atomization energy at 0 K (kcal/mol): -1840.0797812041
Atomization energy at 298.15 K (kcal/mol): -1850.2422894591
Atomization enthalpy at 298.15 K (kcal/mol): -1860.911197477
Atomization free energy at 298.15 K (kcal/mol): -1713.911566646