Molecule SMILES: COC1C2OC1C2C#C
Rotational constants A, B, C (GHz): 2.90823, 1.21369, 0.96947
Dipole moment mu (Debye): 2.294
Isotropic polarizability alpha (Bohr^3): 75.45
HOMO energy (Hartree): -0.2415
LUMO energy (Hartree): 0.0301
HOMO-LUMO gap (Hartree): 0.2716
Electronic spatial extent r2 (Bohr^2): 1230.8798
Zero-point vibrational energy (Hartree): 0.133343
Internal energy at 0 K (Hartree): -421.698685
Internal energy at 298.15 K (Hartree): -421.690162
Enthalpy at 298.15 K (Hartree): -421.689218
Free energy at 298.15 K (Hartree): -421.732176
Heat capacity at 298.15 K (cal/mol K): 31.747
Atomization energy at 0 K (kcal/mol): -1656.5854819511
Atomization energy at 298.15 K (kcal/mol): -1666.3470119551
Atomization enthalpy at 298.15 K (kcal/mol): -1675.829927963
Atomization free energy at 298.15 K (kcal/mol): -1541.461425793