Molecule SMILES: O=CNCC1CC2OC12
Rotational constants A, B, C (GHz): 4.39559, 0.8675, 0.86417
Dipole moment mu (Debye): 2.5867
Isotropic polarizability alpha (Bohr^3): 72.36
HOMO energy (Hartree): -0.2491
LUMO energy (Hartree): 0.0286
HOMO-LUMO gap (Hartree): 0.2777
Electronic spatial extent r2 (Bohr^2): 1372.0383
Zero-point vibrational energy (Hartree): 0.147598
Internal energy at 0 K (Hartree): -439.06654
Internal energy at 298.15 K (Hartree): -439.057969
Enthalpy at 298.15 K (Hartree): -439.057025
Free energy at 298.15 K (Hartree): -439.101012
Heat capacity at 298.15 K (cal/mol K): 31.054
Atomization energy at 0 K (kcal/mol): -1738.471013888
Atomization energy at 298.15 K (kcal/mol): -1749.0903486951
Atomization enthalpy at 298.15 K (kcal/mol): -1759.166260708
Atomization free energy at 298.15 K (kcal/mol): -1616.968956254