Molecule SMILES: N=C1OC2C3NC1C23
Rotational constants A, B, C (GHz): 4.45819, 2.30777, 1.92207
Dipole moment mu (Debye): 3.7426
Isotropic polarizability alpha (Bohr^3): 61.36
HOMO energy (Hartree): -0.2297
LUMO energy (Hartree): 0.0148
HOMO-LUMO gap (Hartree): 0.2445
Electronic spatial extent r2 (Bohr^2): 701.473
Zero-point vibrational energy (Hartree): 0.11019
Internal energy at 0 K (Hartree): -378.669558
Internal energy at 298.15 K (Hartree): -378.664061
Enthalpy at 298.15 K (Hartree): -378.663117
Free energy at 298.15 K (Hartree): -378.698973
Heat capacity at 298.15 K (cal/mol K): 22.542
Atomization energy at 0 K (kcal/mol): -1381.623588331
Atomization energy at 298.15 K (kcal/mol): -1390.617047319
Atomization enthalpy at 298.15 K (kcal/mol): -1398.321602821
Atomization free energy at 298.15 K (kcal/mol): -1286.0796955