Molecule SMILES: N=C1CC2OC3C(O1)C23
Rotational constants A, B, C (GHz): 3.36866, 1.71347, 1.42986
Dipole moment mu (Debye): 3.8564
Isotropic polarizability alpha (Bohr^3): 68.93
HOMO energy (Hartree): -0.2371
LUMO energy (Hartree): 0.0274
HOMO-LUMO gap (Hartree): 0.2645
Electronic spatial extent r2 (Bohr^2): 914.3612
Zero-point vibrational energy (Hartree): 0.126381
Internal energy at 0 K (Hartree): -437.851726
Internal energy at 298.15 K (Hartree): -437.845188
Enthalpy at 298.15 K (Hartree): -437.844243
Free energy at 298.15 K (Hartree): -437.882791
Heat capacity at 298.15 K (cal/mol K): 26.377
Atomization energy at 0 K (kcal/mol): -1604.015915476
Atomization energy at 298.15 K (kcal/mol): -1614.133870592
Atomization enthalpy at 298.15 K (kcal/mol): -1623.023163086
Atomization free energy at 298.15 K (kcal/mol): -1493.746896451