Molecule SMILES: CCOCC#CC1CO1
Rotational constants A, B, C (GHz): 5.4275, 0.4945, 0.46915
Dipole moment mu (Debye): 1.8976
Isotropic polarizability alpha (Bohr^3): 84.54
HOMO energy (Hartree): -0.2539
LUMO energy (Hartree): 0.0162
HOMO-LUMO gap (Hartree): 0.2701
Electronic spatial extent r2 (Bohr^2): 2335.1671
Zero-point vibrational energy (Hartree): 0.156235
Internal energy at 0 K (Hartree): -422.957962
Internal energy at 298.15 K (Hartree): -422.947668
Enthalpy at 298.15 K (Hartree): -422.946724
Free energy at 298.15 K (Hartree): -422.995702
Heat capacity at 298.15 K (cal/mol K): 34.788
Atomization energy at 0 K (kcal/mol): -1818.9415130301
Atomization energy at 298.15 K (kcal/mol): -1829.3688300831
Atomization enthalpy at 298.15 K (kcal/mol): -1840.037738101
Atomization free energy at 298.15 K (kcal/mol): -1693.112780841