Molecule SMILES: CC1CNC2=NOC=C12
Rotational constants A, B, C (GHz): 3.05969, 1.57593, 1.08818
Dipole moment mu (Debye): 4.1302
Isotropic polarizability alpha (Bohr^3): 74.09
HOMO energy (Hartree): -0.2204
LUMO energy (Hartree): 0.0043
HOMO-LUMO gap (Hartree): 0.2247
Electronic spatial extent r2 (Bohr^2): 1081.1283
Zero-point vibrational energy (Hartree): 0.138721
Internal energy at 0 K (Hartree): -418.001434
Internal energy at 298.15 K (Hartree): -417.994091
Enthalpy at 298.15 K (Hartree): -417.993147
Free energy at 298.15 K (Hartree): -418.033187
Heat capacity at 298.15 K (cal/mol K): 28.643
Atomization energy at 0 K (kcal/mol): -1685.688094353
Atomization energy at 298.15 K (kcal/mol): -1696.1894574681
Atomization enthalpy at 298.15 K (kcal/mol): -1705.6723734761
Atomization free energy at 298.15 K (kcal/mol): -1569.113237387