Molecule SMILES: COC1CC2OC12C#C
Rotational constants A, B, C (GHz): 2.62379, 1.31438, 1.00958
Dipole moment mu (Debye): 2.8022
Isotropic polarizability alpha (Bohr^3): 77.06
HOMO energy (Hartree): -0.2457
LUMO energy (Hartree): 0.0184
HOMO-LUMO gap (Hartree): 0.2641
Electronic spatial extent r2 (Bohr^2): 1208.8948
Zero-point vibrational energy (Hartree): 0.132924
Internal energy at 0 K (Hartree): -421.735542
Internal energy at 298.15 K (Hartree): -421.726716
Enthalpy at 298.15 K (Hartree): -421.725772
Free energy at 298.15 K (Hartree): -421.769257
Heat capacity at 298.15 K (cal/mol K): 32.562
Atomization energy at 0 K (kcal/mol): -1679.7135811641
Atomization energy at 298.15 K (kcal/mol): -1689.2849759411
Atomization enthalpy at 298.15 K (kcal/mol): -1698.767891949
Atomization free energy at 298.15 K (kcal/mol): -1564.730087022