Molecule SMILES: CCOC(C=O)C#C
Rotational constants A, B, C (GHz): 2.87559, 1.30355, 0.95007
Dipole moment mu (Debye): 2.8451
Isotropic polarizability alpha (Bohr^3): 68.54
HOMO energy (Hartree): -0.2555
LUMO energy (Hartree): -0.0381
HOMO-LUMO gap (Hartree): 0.2174
Electronic spatial extent r2 (Bohr^2): 1210.924
Zero-point vibrational energy (Hartree): 0.125992
Internal energy at 0 K (Hartree): -383.698481
Internal energy at 298.15 K (Hartree): -383.689038
Enthalpy at 298.15 K (Hartree): -383.688094
Free energy at 298.15 K (Hartree): -383.733614
Heat capacity at 298.15 K (cal/mol K): 31.98
Atomization energy at 0 K (kcal/mol): -1560.3055210631
Atomization energy at 298.15 K (kcal/mol): -1568.600562534
Atomization enthalpy at 298.15 K (kcal/mol): -1577.491110046
Atomization free energy at 298.15 K (kcal/mol): -1455.338953088