Molecule SMILES: COC1COC1(C)C#C
Rotational constants A, B, C (GHz): 2.59198, 1.15088, 1.08248
Dipole moment mu (Debye): 2.2953
Isotropic polarizability alpha (Bohr^3): 78.54
HOMO energy (Hartree): -0.2523
LUMO energy (Hartree): 0.026
HOMO-LUMO gap (Hartree): 0.2783
Electronic spatial extent r2 (Bohr^2): 1252.7652
Zero-point vibrational energy (Hartree): 0.15544
Internal energy at 0 K (Hartree): -422.960303
Internal energy at 298.15 K (Hartree): -422.950296
Enthalpy at 298.15 K (Hartree): -422.949352
Free energy at 298.15 K (Hartree): -422.995666
Heat capacity at 298.15 K (cal/mol K): 35.904
Atomization energy at 0 K (kcal/mol): -1820.4105115991
Atomization energy at 298.15 K (kcal/mol): -1831.017923735
Atomization enthalpy at 298.15 K (kcal/mol): -1841.686831753
Atomization free energy at 298.15 K (kcal/mol): -1693.0901905171