Molecule SMILES: COC1COC1C#C
Rotational constants A, B, C (GHz): 2.94699, 1.75461, 1.22051
Dipole moment mu (Debye): 2.4062
Isotropic polarizability alpha (Bohr^3): 67.19
HOMO energy (Hartree): -0.2529
LUMO energy (Hartree): 0.0214
HOMO-LUMO gap (Hartree): 0.2743
Electronic spatial extent r2 (Bohr^2): 996.6493
Zero-point vibrational energy (Hartree): 0.128115
Internal energy at 0 K (Hartree): -383.662453
Internal energy at 298.15 K (Hartree): -383.654012
Enthalpy at 298.15 K (Hartree): -383.653068
Free energy at 298.15 K (Hartree): -383.696058
Heat capacity at 298.15 K (cal/mol K): 29.599
Atomization energy at 0 K (kcal/mol): -1537.6976268111
Atomization energy at 298.15 K (kcal/mol): -1546.6214323
Atomization enthalpy at 298.15 K (kcal/mol): -1555.511979812
Atomization free energy at 298.15 K (kcal/mol): -1431.7722250841