Molecule SMILES: N=C1CN2N=CN=C2O1
Rotational constants A, B, C (GHz): 5.1363, 1.41723, 1.1186
Dipole moment mu (Debye): 1.6029
Isotropic polarizability alpha (Bohr^3): 64.64
HOMO energy (Hartree): -0.2562
LUMO energy (Hartree): -0.0273
HOMO-LUMO gap (Hartree): 0.2289
Electronic spatial extent r2 (Bohr^2): 985.8061
Zero-point vibrational energy (Hartree): 0.09294
Internal energy at 0 K (Hartree): -448.950882
Internal energy at 298.15 K (Hartree): -448.944583
Enthalpy at 298.15 K (Hartree): -448.943639
Free energy at 298.15 K (Hartree): -448.981897
Heat capacity at 298.15 K (cal/mol K): 23.664
Atomization energy at 0 K (kcal/mol): -1357.100536611
Atomization energy at 298.15 K (kcal/mol): -1364.701553128
Atomization enthalpy at 298.15 K (kcal/mol): -1371.812485116
Atomization free energy at 298.15 K (kcal/mol): -1266.188287709