Molecule SMILES: CC(CC#C)C1COC1
Rotational constants A, B, C (GHz): 3.7261, 0.82755, 0.72829
Dipole moment mu (Debye): 1.4756
Isotropic polarizability alpha (Bohr^3): 84.2
HOMO energy (Hartree): -0.2465
LUMO energy (Hartree): 0.0481
HOMO-LUMO gap (Hartree): 0.2946
Electronic spatial extent r2 (Bohr^2): 1569.3613
Zero-point vibrational energy (Hartree): 0.180529
Internal energy at 0 K (Hartree): -387.037217
Internal energy at 298.15 K (Hartree): -387.027282
Enthalpy at 298.15 K (Hartree): -387.026338
Free energy at 298.15 K (Hartree): -387.072772
Heat capacity at 298.15 K (cal/mol K): 36.077
Atomization energy at 0 K (kcal/mol): -2005.0079716741
Atomization energy at 298.15 K (kcal/mol): -2017.4382974551
Atomization enthalpy at 298.15 K (kcal/mol): -2029.293197483
Atomization free energy at 298.15 K (kcal/mol): -1864.6931942201