Molecule SMILES: CC1(CO1)C#C
Rotational constants A, B, C (GHz): 6.03973, 3.14206, 2.43199
Dipole moment mu (Debye): 1.7508
Isotropic polarizability alpha (Bohr^3): 52.23
HOMO energy (Hartree): -0.2616
LUMO energy (Hartree): 0.0263
HOMO-LUMO gap (Hartree): 0.2879
Electronic spatial extent r2 (Bohr^2): 548.2216
Zero-point vibrational energy (Hartree): 0.094019
Internal energy at 0 K (Hartree): -269.176124
Internal energy at 298.15 K (Hartree): -269.169791
Enthalpy at 298.15 K (Hartree): -269.168847
Free energy at 298.15 K (Hartree): -269.205558
Heat capacity at 298.15 K (cal/mol K): 22.957
Atomization energy at 0 K (kcal/mol): -1177.236376923
Atomization energy at 298.15 K (kcal/mol): -1183.928132899
Atomization enthalpy at 298.15 K (kcal/mol): -1190.447951409
Atomization free energy at 298.15 K (kcal/mol): -1100.574857411