Molecule SMILES: COC1C(OC)C1C#C
Rotational constants A, B, C (GHz): 2.14482, 1.3791, 1.04565
Dipole moment mu (Debye): 1.5642
Isotropic polarizability alpha (Bohr^3): 79.67
HOMO energy (Hartree): -0.222
LUMO energy (Hartree): 0.0471
HOMO-LUMO gap (Hartree): 0.2692
Electronic spatial extent r2 (Bohr^2): 1245.4043
Zero-point vibrational energy (Hartree): 0.155496
Internal energy at 0 K (Hartree): -422.94255
Internal energy at 298.15 K (Hartree): -422.93242
Enthalpy at 298.15 K (Hartree): -422.931476
Free energy at 298.15 K (Hartree): -422.977643
Heat capacity at 298.15 K (cal/mol K): 36.123
Atomization energy at 0 K (kcal/mol): -1809.270344322
Atomization energy at 298.15 K (kcal/mol): -1819.800572851
Atomization enthalpy at 298.15 K (kcal/mol): -1830.469480869
Atomization free energy at 298.15 K (kcal/mol): -1681.78059581