Molecule SMILES: CC1=CNC(=O)OCC1
Rotational constants A, B, C (GHz): 3.3323, 1.23211, 0.94866
Dipole moment mu (Debye): 4.3169
Isotropic polarizability alpha (Bohr^3): 77.24
HOMO energy (Hartree): -0.2168
LUMO energy (Hartree): 0.009
HOMO-LUMO gap (Hartree): 0.2258
Electronic spatial extent r2 (Bohr^2): 1231.2566
Zero-point vibrational energy (Hartree): 0.149355
Internal energy at 0 K (Hartree): -439.140155
Internal energy at 298.15 K (Hartree): -439.131844
Enthalpy at 298.15 K (Hartree): -439.1309
Free energy at 298.15 K (Hartree): -439.173192
Heat capacity at 298.15 K (cal/mol K): 31.36
Atomization energy at 0 K (kcal/mol): -1784.665088923
Atomization energy at 298.15 K (kcal/mol): -1795.44757607
Atomization enthalpy at 298.15 K (kcal/mol): -1805.523488083
Atomization free energy at 298.15 K (kcal/mol): -1662.262555874