Molecule SMILES: CC#CC1OC(C)C=C1
Rotational constants A, B, C (GHz): 3.20024, 0.91072, 0.82343
Dipole moment mu (Debye): 1.4761
Isotropic polarizability alpha (Bohr^3): 86.59
HOMO energy (Hartree): -0.2382
LUMO energy (Hartree): 0.0128
HOMO-LUMO gap (Hartree): 0.2511
Electronic spatial extent r2 (Bohr^2): 1502.4673
Zero-point vibrational energy (Hartree): 0.157388
Internal energy at 0 K (Hartree): -385.87137
Internal energy at 298.15 K (Hartree): -385.861687
Enthalpy at 298.15 K (Hartree): -385.860743
Free energy at 298.15 K (Hartree): -385.907796
Heat capacity at 298.15 K (cal/mol K): 34.236
Atomization energy at 0 K (kcal/mol): -1901.2801064651
Atomization energy at 298.15 K (kcal/mol): -1912.0914590261
Atomization enthalpy at 298.15 K (kcal/mol): -1922.760367044
Atomization free energy at 298.15 K (kcal/mol): -1774.8828511221