Molecule SMILES: COC1CCOC1C#C
Rotational constants A, B, C (GHz): 2.11728, 1.5637, 1.11281
Dipole moment mu (Debye): 1.0767
Isotropic polarizability alpha (Bohr^3): 76.47
HOMO energy (Hartree): -0.2506
LUMO energy (Hartree): 0.0336
HOMO-LUMO gap (Hartree): 0.2843
Electronic spatial extent r2 (Bohr^2): 1164.4994
Zero-point vibrational energy (Hartree): 0.158016
Internal energy at 0 K (Hartree): -422.978012
Internal energy at 298.15 K (Hartree): -422.968634
Enthalpy at 298.15 K (Hartree): -422.96769
Free energy at 298.15 K (Hartree): -423.013
Heat capacity at 298.15 K (cal/mol K): 33.698
Atomization energy at 0 K (kcal/mol): -1831.52306848
Atomization energy at 298.15 K (kcal/mol): -1842.525183777
Atomization enthalpy at 298.15 K (kcal/mol): -1853.194091795
Atomization free energy at 298.15 K (kcal/mol): -1703.967431523