Molecule SMILES: CCOC1CC1(O)C#C
Rotational constants A, B, C (GHz): 3.26912, 0.90534, 0.86968
Dipole moment mu (Debye): 0.9044
Isotropic polarizability alpha (Bohr^3): 80.46
HOMO energy (Hartree): -0.229
LUMO energy (Hartree): 0.0298
HOMO-LUMO gap (Hartree): 0.2588
Electronic spatial extent r2 (Bohr^2): 1444.7815
Zero-point vibrational energy (Hartree): 0.155042
Internal energy at 0 K (Hartree): -422.961361
Internal energy at 298.15 K (Hartree): -422.951144
Enthalpy at 298.15 K (Hartree): -422.9502
Free energy at 298.15 K (Hartree): -422.99677
Heat capacity at 298.15 K (cal/mol K): 37.236
Atomization energy at 0 K (kcal/mol): -1821.0744161211
Atomization energy at 298.15 K (kcal/mol): -1831.550051367
Atomization enthalpy at 298.15 K (kcal/mol): -1842.218959385
Atomization free energy at 298.15 K (kcal/mol): -1693.7829604531