Molecule SMILES: COC1C(C)C1(O)C#C
Rotational constants A, B, C (GHz): 2.09078, 1.34931, 1.04013
Dipole moment mu (Debye): 2.268
Isotropic polarizability alpha (Bohr^3): 80.01
HOMO energy (Hartree): -0.2221
LUMO energy (Hartree): 0.033
HOMO-LUMO gap (Hartree): 0.2551
Electronic spatial extent r2 (Bohr^2): 1252.4926
Zero-point vibrational energy (Hartree): 0.155077
Internal energy at 0 K (Hartree): -422.95892
Internal energy at 298.15 K (Hartree): -422.948565
Enthalpy at 298.15 K (Hartree): -422.947621
Free energy at 298.15 K (Hartree): -422.994092
Heat capacity at 298.15 K (cal/mol K): 37.559
Atomization energy at 0 K (kcal/mol): -1819.542666652
Atomization energy at 298.15 K (kcal/mol): -1829.931705656
Atomization enthalpy at 298.15 K (kcal/mol): -1840.6006136741
Atomization free energy at 298.15 K (kcal/mol): -1692.1024913511