Molecule SMILES: C#CCOCC1CN1
Rotational constants A, B, C (GHz): 7.86432, 0.79428, 0.75184
Dipole moment mu (Debye): 2.6116
Isotropic polarizability alpha (Bohr^3): 72.17
HOMO energy (Hartree): -0.2478
LUMO energy (Hartree): 0.0287
HOMO-LUMO gap (Hartree): 0.2766
Electronic spatial extent r2 (Bohr^2): 1476.0795
Zero-point vibrational energy (Hartree): 0.140366
Internal energy at 0 K (Hartree): -363.777284
Internal energy at 298.15 K (Hartree): -363.768553
Enthalpy at 298.15 K (Hartree): -363.767609
Free energy at 298.15 K (Hartree): -363.811565
Heat capacity at 298.15 K (cal/mol K): 30.611
Atomization energy at 0 K (kcal/mol): -1597.4841742951
Atomization energy at 298.15 K (kcal/mol): -1607.114554918
Atomization enthalpy at 298.15 K (kcal/mol): -1616.598098435
Atomization free energy at 298.15 K (kcal/mol): -1485.245404519