Molecule SMILES: N#CC1OCCC2OC12
Rotational constants A, B, C (GHz): 3.16864, 1.42976, 1.09861
Dipole moment mu (Debye): 5.8516
Isotropic polarizability alpha (Bohr^3): 68.84
HOMO energy (Hartree): -0.2823
LUMO energy (Hartree): 0.0106
HOMO-LUMO gap (Hartree): 0.2928
Electronic spatial extent r2 (Bohr^2): 1073.7097
Zero-point vibrational energy (Hartree): 0.125478
Internal energy at 0 K (Hartree): -437.872823
Internal energy at 298.15 K (Hartree): -437.86536
Enthalpy at 298.15 K (Hartree): -437.864416
Free energy at 298.15 K (Hartree): -437.90503
Heat capacity at 298.15 K (cal/mol K): 28.138
Atomization energy at 0 K (kcal/mol): -1617.254472849
Atomization energy at 298.15 K (kcal/mol): -1626.79198214
Atomization enthalpy at 298.15 K (kcal/mol): -1635.681902143
Atomization free energy at 298.15 K (kcal/mol): -1507.702069102