Molecule SMILES: C1OC1C#CC1CO1
Rotational constants A, B, C (GHz): 7.34877, 0.8091, 0.80565
Dipole moment mu (Debye): 0.6761
Isotropic polarizability alpha (Bohr^3): 69.47
HOMO energy (Hartree): -0.2554
LUMO energy (Hartree): 0.0008
HOMO-LUMO gap (Hartree): 0.2561
Electronic spatial extent r2 (Bohr^2): 1392.061
Zero-point vibrational energy (Hartree): 0.105704
Internal energy at 0 K (Hartree): -382.451474
Internal energy at 298.15 K (Hartree): -382.443718
Enthalpy at 298.15 K (Hartree): -382.442774
Free energy at 298.15 K (Hartree): -382.4853
Heat capacity at 298.15 K (cal/mol K): 26.592
Atomization energy at 0 K (kcal/mol): -1405.6490254141
Atomization energy at 298.15 K (kcal/mol): -1413.2255690801
Atomization enthalpy at 298.15 K (kcal/mol): -1420.930124582
Atomization free energy at 298.15 K (kcal/mol): -1313.233264948