Molecule SMILES: C#CC1CCOC1C#C
Rotational constants A, B, C (GHz): 2.21504, 1.58188, 1.11146
Dipole moment mu (Debye): 1.2366
Isotropic polarizability alpha (Bohr^3): 78.53
HOMO energy (Hartree): -0.2559
LUMO energy (Hartree): 0.0356
HOMO-LUMO gap (Hartree): 0.2915
Electronic spatial extent r2 (Bohr^2): 1120.9122
Zero-point vibrational energy (Hartree): 0.134598
Internal energy at 0 K (Hartree): -384.619936
Internal energy at 298.15 K (Hartree): -384.611091
Enthalpy at 298.15 K (Hartree): -384.610146
Free energy at 298.15 K (Hartree): -384.653803
Heat capacity at 298.15 K (cal/mol K): 32.764
Atomization energy at 0 K (kcal/mol): -1743.845628473
Atomization energy at 298.15 K (kcal/mol): -1753.4057280881
Atomization enthalpy at 298.15 K (kcal/mol): -1762.888016587
Atomization free energy at 298.15 K (kcal/mol): -1629.213539371