Molecule SMILES: OC1CC1(C#C)C#C
Rotational constants A, B, C (GHz): 2.7575, 1.88161, 1.33712
Dipole moment mu (Debye): 0.917
Isotropic polarizability alpha (Bohr^3): 71.16
HOMO energy (Hartree): -0.2403
LUMO energy (Hartree): 0.0184
HOMO-LUMO gap (Hartree): 0.2587
Electronic spatial extent r2 (Bohr^2): 924.0213
Zero-point vibrational energy (Hartree): 0.103276
Internal energy at 0 K (Hartree): -345.311715
Internal energy at 298.15 K (Hartree): -345.303279
Enthalpy at 298.15 K (Hartree): -345.302335
Free energy at 298.15 K (Hartree): -345.344117
Heat capacity at 298.15 K (cal/mol K): 31.428
Atomization energy at 0 K (kcal/mol): -1454.624847846
Atomization energy at 298.15 K (kcal/mol): -1461.775312901
Atomization enthalpy at 298.15 K (kcal/mol): -1469.479868403
Atomization free energy at 298.15 K (kcal/mol): -1361.571538236