Molecule SMILES: C1C2NC3C1OC23
Rotational constants A, B, C (GHz): 4.95109, 3.60527, 3.13409
Dipole moment mu (Debye): 1.1491
Isotropic polarizability alpha (Bohr^3): 55.48
HOMO energy (Hartree): -0.23
LUMO energy (Hartree): 0.0734
HOMO-LUMO gap (Hartree): 0.3034
Electronic spatial extent r2 (Bohr^2): 513.8613
Zero-point vibrational energy (Hartree): 0.11675
Internal energy at 0 K (Hartree): -324.508933
Internal energy at 298.15 K (Hartree): -324.504366
Enthalpy at 298.15 K (Hartree): -324.503422
Free energy at 298.15 K (Hartree): -324.536952
Heat capacity at 298.15 K (cal/mol K): 19.333
Atomization energy at 0 K (kcal/mol): -1333.282177498
Atomization energy at 298.15 K (kcal/mol): -1342.859219856
Atomization enthalpy at 298.15 K (kcal/mol): -1350.564402867
Atomization free energy at 298.15 K (kcal/mol): -1239.612026541