Molecule SMILES: C#CC1OC2CCC2O1
Rotational constants A, B, C (GHz): 2.63163, 1.607, 1.46179
Dipole moment mu (Debye): 1.3907
Isotropic polarizability alpha (Bohr^3): 71.88
HOMO energy (Hartree): -0.2578
LUMO energy (Hartree): 0.0316
HOMO-LUMO gap (Hartree): 0.2895
Electronic spatial extent r2 (Bohr^2): 978.5537
Zero-point vibrational energy (Hartree): 0.13584
Internal energy at 0 K (Hartree): -421.773782
Internal energy at 298.15 K (Hartree): -421.766093
Enthalpy at 298.15 K (Hartree): -421.765149
Free energy at 298.15 K (Hartree): -421.806229
Heat capacity at 298.15 K (cal/mol K): 29.664
Atomization energy at 0 K (kcal/mol): -1703.7095253241
Atomization energy at 298.15 K (kcal/mol): -1713.994397834
Atomization enthalpy at 298.15 K (kcal/mol): -1723.477313842
Atomization free energy at 298.15 K (kcal/mol): -1587.93034977