Molecule SMILES: OCCC#CC1CCO1
Rotational constants A, B, C (GHz): 6.62633, 0.50925, 0.49428
Dipole moment mu (Debye): 1.0333
Isotropic polarizability alpha (Bohr^3): 82.65
HOMO energy (Hartree): -0.2445
LUMO energy (Hartree): 0.0272
HOMO-LUMO gap (Hartree): 0.2718
Electronic spatial extent r2 (Bohr^2): 2206.7425
Zero-point vibrational energy (Hartree): 0.157816
Internal energy at 0 K (Hartree): -422.968336
Internal energy at 298.15 K (Hartree): -422.95824
Enthalpy at 298.15 K (Hartree): -422.957296
Free energy at 298.15 K (Hartree): -423.006551
Heat capacity at 298.15 K (cal/mol K): 34.185
Atomization energy at 0 K (kcal/mol): -1825.4512913961
Atomization energy at 298.15 K (kcal/mol): -1836.0028552311
Atomization enthalpy at 298.15 K (kcal/mol): -1846.671763249
Atomization free energy at 298.15 K (kcal/mol): -1699.920625982