Molecule SMILES: CC(O)C1OC1C#C
Rotational constants A, B, C (GHz): 3.67392, 1.42305, 1.18514
Dipole moment mu (Debye): 1.004
Isotropic polarizability alpha (Bohr^3): 66.91
HOMO energy (Hartree): -0.2639
LUMO energy (Hartree): 0.0139
HOMO-LUMO gap (Hartree): 0.2778
Electronic spatial extent r2 (Bohr^2): 1020.2427
Zero-point vibrational energy (Hartree): 0.127395
Internal energy at 0 K (Hartree): -383.676403
Internal energy at 298.15 K (Hartree): -383.667723
Enthalpy at 298.15 K (Hartree): -383.666778
Free energy at 298.15 K (Hartree): -383.710153
Heat capacity at 298.15 K (cal/mol K): 31.61
Atomization energy at 0 K (kcal/mol): -1546.451377361
Atomization energy at 298.15 K (kcal/mol): -1555.225208199
Atomization enthalpy at 298.15 K (kcal/mol): -1564.115128202
Atomization free energy at 298.15 K (kcal/mol): -1440.616964439