Molecule SMILES: CNc1coc(n1)N
Rotational constants A, B, C (GHz): 6.77376, 1.29443, 1.09956
Dipole moment mu (Debye): 0.4242
Isotropic polarizability alpha (Bohr^3): 64.59
HOMO energy (Hartree): -0.1788
LUMO energy (Hartree): 0.0445
HOMO-LUMO gap (Hartree): 0.2233
Electronic spatial extent r2 (Bohr^2): 1046.5031
Zero-point vibrational energy (Hartree): 0.120349
Internal energy at 0 K (Hartree): -396.00919
Internal energy at 298.15 K (Hartree): -396.001437
Enthalpy at 298.15 K (Hartree): -396.000492
Free energy at 298.15 K (Hartree): -396.041039
Heat capacity at 298.15 K (cal/mol K): 28.676
Atomization energy at 0 K (kcal/mol): -1445.798933761
Atomization energy at 298.15 K (kcal/mol): -1454.26465768
Atomization enthalpy at 298.15 K (kcal/mol): -1462.561581678
Atomization free energy at 298.15 K (kcal/mol): -1344.788810031