Molecule SMILES: N=C1CC(O1)C1COC1
Rotational constants A, B, C (GHz): 5.2768, 0.88363, 0.80238
Dipole moment mu (Debye): 1.3138
Isotropic polarizability alpha (Bohr^3): 73.68
HOMO energy (Hartree): -0.2563
LUMO energy (Hartree): 0.0234
HOMO-LUMO gap (Hartree): 0.2797
Electronic spatial extent r2 (Bohr^2): 1398.7546
Zero-point vibrational energy (Hartree): 0.14815
Internal energy at 0 K (Hartree): -439.058721
Internal energy at 298.15 K (Hartree): -439.050491
Enthalpy at 298.15 K (Hartree): -439.049547
Free energy at 298.15 K (Hartree): -439.092913
Heat capacity at 298.15 K (cal/mol K): 29.79
Atomization energy at 0 K (kcal/mol): -1733.564521017
Atomization energy at 298.15 K (kcal/mol): -1744.397836393
Atomization enthalpy at 298.15 K (kcal/mol): -1754.473748406
Atomization free energy at 298.15 K (kcal/mol): -1611.886760863