Molecule SMILES: COC1C(C)OC1C#C
Rotational constants A, B, C (GHz): 1.86267, 1.6434, 1.12868
Dipole moment mu (Debye): 2.1441
Isotropic polarizability alpha (Bohr^3): 77.73
HOMO energy (Hartree): -0.2504
LUMO energy (Hartree): 0.0216
HOMO-LUMO gap (Hartree): 0.272
Electronic spatial extent r2 (Bohr^2): 1178.9942
Zero-point vibrational energy (Hartree): 0.156161
Internal energy at 0 K (Hartree): -422.960876
Internal energy at 298.15 K (Hartree): -422.951085
Enthalpy at 298.15 K (Hartree): -422.95014
Free energy at 298.15 K (Hartree): -422.996018
Heat capacity at 298.15 K (cal/mol K): 35.249
Atomization energy at 0 K (kcal/mol): -1820.770074256
Atomization energy at 298.15 K (kcal/mol): -1831.513028336
Atomization enthalpy at 298.15 K (kcal/mol): -1842.181308845
Atomization free energy at 298.15 K (kcal/mol): -1693.311073685