Molecule SMILES: OC1COC1(C#C)C#C
Rotational constants A, B, C (GHz): 1.99688, 1.58317, 1.28409
Dipole moment mu (Debye): 0.8727
Isotropic polarizability alpha (Bohr^3): 74.04
HOMO energy (Hartree): -0.2629
LUMO energy (Hartree): -0.0117
HOMO-LUMO gap (Hartree): 0.2512
Electronic spatial extent r2 (Bohr^2): 1063.8457
Zero-point vibrational energy (Hartree): 0.108841
Internal energy at 0 K (Hartree): -420.520895
Internal energy at 298.15 K (Hartree): -420.51192
Enthalpy at 298.15 K (Hartree): -420.510976
Free energy at 298.15 K (Hartree): -420.554488
Heat capacity at 298.15 K (cal/mol K): 33.343
Atomization energy at 0 K (kcal/mol): -1545.3632767551
Atomization energy at 298.15 K (kcal/mol): -1553.064067203
Atomization enthalpy at 298.15 K (kcal/mol): -1561.360991201
Atomization free energy at 298.15 K (kcal/mol): -1443.674188287