Molecule SMILES: CC1OC1(C)C#CC#C
Rotational constants A, B, C (GHz): 4.43357, 0.71095, 0.66943
Dipole moment mu (Debye): 1.9215
Isotropic polarizability alpha (Bohr^3): 93.95
HOMO energy (Hartree): -0.2426
LUMO energy (Hartree): -0.0252
HOMO-LUMO gap (Hartree): 0.2174
Electronic spatial extent r2 (Bohr^2): 1694.7172
Zero-point vibrational energy (Hartree): 0.131672
Internal energy at 0 K (Hartree): -384.624314
Internal energy at 298.15 K (Hartree): -384.614358
Enthalpy at 298.15 K (Hartree): -384.613414
Free energy at 298.15 K (Hartree): -384.659306
Heat capacity at 298.15 K (cal/mol K): 35.95
Atomization energy at 0 K (kcal/mol): -1746.5928628751
Atomization energy at 298.15 K (kcal/mol): -1755.455799991
Atomization enthalpy at 298.15 K (kcal/mol): -1764.938715999
Atomization free energy at 298.15 K (kcal/mol): -1632.666721398