Molecule SMILES: C#CCC1(CO1)CC#C
Rotational constants A, B, C (GHz): 1.90835, 1.42676, 0.96138
Dipole moment mu (Debye): 1.51
Isotropic polarizability alpha (Bohr^3): 78.72
HOMO energy (Hartree): -0.2582
LUMO energy (Hartree): 0.0426
HOMO-LUMO gap (Hartree): 0.3007
Electronic spatial extent r2 (Bohr^2): 1250.8207
Zero-point vibrational energy (Hartree): 0.131978
Internal energy at 0 K (Hartree): -384.599626
Internal energy at 298.15 K (Hartree): -384.590138
Enthalpy at 298.15 K (Hartree): -384.589194
Free energy at 298.15 K (Hartree): -384.634487
Heat capacity at 298.15 K (cal/mol K): 34.931
Atomization energy at 0 K (kcal/mol): -1731.1009206831
Atomization energy at 298.15 K (kcal/mol): -1740.2575320111
Atomization enthalpy at 298.15 K (kcal/mol): -1749.740448019
Atomization free energy at 298.15 K (kcal/mol): -1617.0925755271