Molecule SMILES: CC#CC1OC1C
Rotational constants A, B, C (GHz): 5.88897, 1.39039, 1.21994
Dipole moment mu (Debye): 2.0672
Isotropic polarizability alpha (Bohr^3): 66.81
HOMO energy (Hartree): -0.244
LUMO energy (Hartree): 0.0303
HOMO-LUMO gap (Hartree): 0.2743
Electronic spatial extent r2 (Bohr^2): 996.7495
Zero-point vibrational energy (Hartree): 0.122629
Internal energy at 0 K (Hartree): -308.477915
Internal energy at 298.15 K (Hartree): -308.469717
Enthalpy at 298.15 K (Hartree): -308.468773
Free energy at 298.15 K (Hartree): -308.511896
Heat capacity at 298.15 K (cal/mol K): 27.66
Atomization energy at 0 K (kcal/mol): -1462.42227468
Atomization energy at 298.15 K (kcal/mol): -1470.6100121121
Atomization enthalpy at 298.15 K (kcal/mol): -1478.908191128
Atomization free energy at 298.15 K (kcal/mol): -1366.115958414