Molecule SMILES: OC1(C#C)C2CC1C=C2
Rotational constants A, B, C (GHz): 2.68256, 1.81132, 1.36584
Dipole moment mu (Debye): 1.0756
Isotropic polarizability alpha (Bohr^3): 78.59
HOMO energy (Hartree): -0.2292
LUMO energy (Hartree): 0.0084
HOMO-LUMO gap (Hartree): 0.2376
Electronic spatial extent r2 (Bohr^2): 966.9394
Zero-point vibrational energy (Hartree): 0.135128
Internal energy at 0 K (Hartree): -384.613205
Internal energy at 298.15 K (Hartree): -384.605424
Enthalpy at 298.15 K (Hartree): -384.60448
Free energy at 298.15 K (Hartree): -384.644871
Heat capacity at 298.15 K (cal/mol K): 31.637
Atomization energy at 0 K (kcal/mol): -1739.621865394
Atomization energy at 298.15 K (kcal/mol): -1749.8496345851
Atomization enthalpy at 298.15 K (kcal/mol): -1759.332550593
Atomization free energy at 298.15 K (kcal/mol): -1623.608628983