Molecule SMILES: C#CCOC1CC1C#C
Rotational constants A, B, C (GHz): 2.96393, 0.91718, 0.74561
Dipole moment mu (Debye): 1.8375
Isotropic polarizability alpha (Bohr^3): 81.72
HOMO energy (Hartree): -0.2439
LUMO energy (Hartree): 0.0295
HOMO-LUMO gap (Hartree): 0.2734
Electronic spatial extent r2 (Bohr^2): 1498.1795
Zero-point vibrational energy (Hartree): 0.131991
Internal energy at 0 K (Hartree): -384.584918
Internal energy at 298.15 K (Hartree): -384.575372
Enthalpy at 298.15 K (Hartree): -384.574428
Free energy at 298.15 K (Hartree): -384.620136
Heat capacity at 298.15 K (cal/mol K): 34.693
Atomization energy at 0 K (kcal/mol): -1721.8715183111
Atomization energy at 298.15 K (kcal/mol): -1730.991734117
Atomization enthalpy at 298.15 K (kcal/mol): -1740.474650125
Atomization free energy at 298.15 K (kcal/mol): -1608.087193868