Molecule SMILES: N=C1OC2C3C4C3N1C24
Rotational constants A, B, C (GHz): 3.94917, 1.87378, 1.63705
Dipole moment mu (Debye): 4.0491
Isotropic polarizability alpha (Bohr^3): 67.78
HOMO energy (Hartree): -0.2486
LUMO energy (Hartree): 0.0227
HOMO-LUMO gap (Hartree): 0.2713
Electronic spatial extent r2 (Bohr^2): 819.4065
Zero-point vibrational energy (Hartree): 0.115824
Internal energy at 0 K (Hartree): -416.74937
Internal energy at 298.15 K (Hartree): -416.743743
Enthalpy at 298.15 K (Hartree): -416.742799
Free energy at 298.15 K (Hartree): -416.779244
Heat capacity at 298.15 K (cal/mol K): 23.834
Atomization energy at 0 K (kcal/mol): -1527.858285691
Atomization energy at 298.15 K (kcal/mol): -1537.659348762
Atomization enthalpy at 298.15 K (kcal/mol): -1545.95627276
Atomization free energy at 298.15 K (kcal/mol): -1423.475301086