Molecule SMILES: C#CC1OC1(C#C)C#C
Rotational constants A, B, C (GHz): 2.61777, 1.31951, 1.00457
Dipole moment mu (Debye): 1.7309
Isotropic polarizability alpha (Bohr^3): 79.1
HOMO energy (Hartree): -0.2585
LUMO energy (Hartree): -0.0195
HOMO-LUMO gap (Hartree): 0.239
Electronic spatial extent r2 (Bohr^2): 1155.3359
Zero-point vibrational energy (Hartree): 0.083835
Internal energy at 0 K (Hartree): -382.148461
Internal energy at 298.15 K (Hartree): -382.139495
Enthalpy at 298.15 K (Hartree): -382.138551
Free energy at 298.15 K (Hartree): -382.181994
Heat capacity at 298.15 K (cal/mol K): 33.081
Atomization energy at 0 K (kcal/mol): -1448.676062526
Atomization energy at 298.15 K (kcal/mol): -1454.606022576
Atomization enthalpy at 298.15 K (kcal/mol): -1461.716954564
Atomization free energy at 298.15 K (kcal/mol): -1360.576308962