Molecule SMILES: C#CC1C2OC1C2C#C
Rotational constants A, B, C (GHz): 3.67058, 1.15432, 0.96917
Dipole moment mu (Debye): 1.5804
Isotropic polarizability alpha (Bohr^3): 78.85
HOMO energy (Hartree): -0.2505
LUMO energy (Hartree): 0.0227
HOMO-LUMO gap (Hartree): 0.2732
Electronic spatial extent r2 (Bohr^2): 1185.2811
Zero-point vibrational energy (Hartree): 0.109969
Internal energy at 0 K (Hartree): -383.341654
Internal energy at 298.15 K (Hartree): -383.333711
Enthalpy at 298.15 K (Hartree): -383.332767
Free energy at 298.15 K (Hartree): -383.374062
Heat capacity at 298.15 K (cal/mol K): 30.751
Atomization energy at 0 K (kcal/mol): -1569.5637888491
Atomization energy at 298.15 K (kcal/mol): -1577.912796094
Atomization enthalpy at 298.15 K (kcal/mol): -1586.209720092
Atomization free energy at 298.15 K (kcal/mol): -1467.387125888