Molecule SMILES: C#CC1OCC(=C1)C#C
Rotational constants A, B, C (GHz): 4.02802, 0.98723, 0.87425
Dipole moment mu (Debye): 1.3999
Isotropic polarizability alpha (Bohr^3): 83.85
HOMO energy (Hartree): -0.2427
LUMO energy (Hartree): -0.0334
HOMO-LUMO gap (Hartree): 0.2093
Electronic spatial extent r2 (Bohr^2): 1300.033
Zero-point vibrational energy (Hartree): 0.11036
Internal energy at 0 K (Hartree): -383.419927
Internal energy at 298.15 K (Hartree): -383.411391
Enthalpy at 298.15 K (Hartree): -383.410447
Free energy at 298.15 K (Hartree): -383.453539
Heat capacity at 298.15 K (cal/mol K): 31.494
Atomization energy at 0 K (kcal/mol): -1618.680800806
Atomization energy at 298.15 K (kcal/mol): -1626.657695214
Atomization enthalpy at 298.15 K (kcal/mol): -1634.954619212
Atomization free energy at 298.15 K (kcal/mol): -1517.259658681