Molecule SMILES: COC(C#C)C1CCO1
Rotational constants A, B, C (GHz): 2.52065, 1.20876, 0.86936
Dipole moment mu (Debye): 1.4755
Isotropic polarizability alpha (Bohr^3): 78.09
HOMO energy (Hartree): -0.2468
LUMO energy (Hartree): 0.0305
HOMO-LUMO gap (Hartree): 0.2773
Electronic spatial extent r2 (Bohr^2): 1349.0895
Zero-point vibrational energy (Hartree): 0.156637
Internal energy at 0 K (Hartree): -422.952609
Internal energy at 298.15 K (Hartree): -422.942829
Enthalpy at 298.15 K (Hartree): -422.941885
Free energy at 298.15 K (Hartree): -422.988111
Heat capacity at 298.15 K (cal/mol K): 34.516
Atomization energy at 0 K (kcal/mol): -1815.5824573531
Atomization energy at 298.15 K (kcal/mol): -1826.3323140321
Atomization enthalpy at 298.15 K (kcal/mol): -1837.00122205
Atomization free energy at 298.15 K (kcal/mol): -1688.3493600221