Molecule SMILES: COC1C(O)C1(C)C#C
Rotational constants A, B, C (GHz): 2.17927, 1.28586, 1.05818
Dipole moment mu (Debye): 2.4109
Isotropic polarizability alpha (Bohr^3): 79.41
HOMO energy (Hartree): -0.2234
LUMO energy (Hartree): 0.043
HOMO-LUMO gap (Hartree): 0.2664
Electronic spatial extent r2 (Bohr^2): 1241.5782
Zero-point vibrational energy (Hartree): 0.155232
Internal energy at 0 K (Hartree): -422.960839
Internal energy at 298.15 K (Hartree): -422.950437
Enthalpy at 298.15 K (Hartree): -422.949493
Free energy at 298.15 K (Hartree): -422.995946
Heat capacity at 298.15 K (cal/mol K): 37.655
Atomization energy at 0 K (kcal/mol): -1820.7468564231
Atomization energy at 298.15 K (kcal/mol): -1831.106402504
Atomization enthalpy at 298.15 K (kcal/mol): -1841.775310522
Atomization free energy at 298.15 K (kcal/mol): -1693.2658930371