Molecule SMILES: CC1NCC2=NOC=C12
Rotational constants A, B, C (GHz): 3.1131, 1.53969, 1.13585
Dipole moment mu (Debye): 2.923
Isotropic polarizability alpha (Bohr^3): 73.19
HOMO energy (Hartree): -0.2399
LUMO energy (Hartree): -0.0127
HOMO-LUMO gap (Hartree): 0.2272
Electronic spatial extent r2 (Bohr^2): 1062.4865
Zero-point vibrational energy (Hartree): 0.138648
Internal energy at 0 K (Hartree): -417.992249
Internal energy at 298.15 K (Hartree): -417.984848
Enthalpy at 298.15 K (Hartree): -417.983903
Free energy at 298.15 K (Hartree): -418.024344
Heat capacity at 298.15 K (cal/mol K): 28.464
Atomization energy at 0 K (kcal/mol): -1679.924424188
Atomization energy at 298.15 K (kcal/mol): -1690.389391781
Atomization enthalpy at 298.15 K (kcal/mol): -1699.87168028
Atomization free energy at 298.15 K (kcal/mol): -1563.5641753