Molecule SMILES: CC#CC1OC1(C)C#C
Rotational constants A, B, C (GHz): 4.39044, 0.76969, 0.73998
Dipole moment mu (Debye): 2.2385
Isotropic polarizability alpha (Bohr^3): 87.33
HOMO energy (Hartree): -0.2447
LUMO energy (Hartree): 0.0101
HOMO-LUMO gap (Hartree): 0.2548
Electronic spatial extent r2 (Bohr^2): 1587.9227
Zero-point vibrational energy (Hartree): 0.131215
Internal energy at 0 K (Hartree): -384.614506
Internal energy at 298.15 K (Hartree): -384.604225
Enthalpy at 298.15 K (Hartree): -384.603281
Free energy at 298.15 K (Hartree): -384.650916
Heat capacity at 298.15 K (cal/mol K): 35.958
Atomization energy at 0 K (kcal/mol): -1740.4382546031
Atomization energy at 298.15 K (kcal/mol): -1749.097251294
Atomization enthalpy at 298.15 K (kcal/mol): -1758.580167302
Atomization free energy at 298.15 K (kcal/mol): -1627.401920888