Molecule SMILES: C1C2C3OC4C2N1C34
Rotational constants A, B, C (GHz): 4.61214, 2.68511, 2.43462
Dipole moment mu (Debye): 1.0792
Isotropic polarizability alpha (Bohr^3): 61.88
HOMO energy (Hartree): -0.2303
LUMO energy (Hartree): 0.059
HOMO-LUMO gap (Hartree): 0.2893
Electronic spatial extent r2 (Bohr^2): 625.1667
Zero-point vibrational energy (Hartree): 0.122472
Internal energy at 0 K (Hartree): -362.576272
Internal energy at 298.15 K (Hartree): -362.57153
Enthalpy at 298.15 K (Hartree): -362.570586
Free energy at 298.15 K (Hartree): -362.604812
Heat capacity at 298.15 K (cal/mol K): 20.674
Atomization energy at 0 K (kcal/mol): -1471.6899551011
Atomization energy at 298.15 K (kcal/mol): -1482.046363637
Atomization enthalpy at 298.15 K (kcal/mol): -1490.343915144
Atomization free energy at 298.15 K (kcal/mol): -1369.219617928