Molecule SMILES: COCC1(CO1)C#C
Rotational constants A, B, C (GHz): 2.98843, 1.53423, 1.1329
Dipole moment mu (Debye): 2.5237
Isotropic polarizability alpha (Bohr^3): 68
HOMO energy (Hartree): -0.2591
LUMO energy (Hartree): 0.0253
HOMO-LUMO gap (Hartree): 0.2845
Electronic spatial extent r2 (Bohr^2): 1072.2386
Zero-point vibrational energy (Hartree): 0.12704
Internal energy at 0 K (Hartree): -383.662026
Internal energy at 298.15 K (Hartree): -383.653271
Enthalpy at 298.15 K (Hartree): -383.652327
Free energy at 298.15 K (Hartree): -383.695707
Heat capacity at 298.15 K (cal/mol K): 30.869
Atomization energy at 0 K (kcal/mol): -1537.4296804681
Atomization energy at 298.15 K (kcal/mol): -1546.1564481311
Atomization enthalpy at 298.15 K (kcal/mol): -1555.046995643
Atomization free energy at 298.15 K (kcal/mol): -1431.551969425