Molecule SMILES: CC12NC3C1NC23C
Rotational constants A, B, C (GHz): 2.78548, 2.24702, 2.10857
Dipole moment mu (Debye): 1.5507
Isotropic polarizability alpha (Bohr^3): 72.1
HOMO energy (Hartree): -0.2188
LUMO energy (Hartree): 0.0777
HOMO-LUMO gap (Hartree): 0.2966
Electronic spatial extent r2 (Bohr^2): 805.2318
Zero-point vibrational energy (Hartree): 0.153992
Internal energy at 0 K (Hartree): -343.882981
Internal energy at 298.15 K (Hartree): -343.875626
Enthalpy at 298.15 K (Hartree): -343.874682
Free energy at 298.15 K (Hartree): -343.913966
Heat capacity at 298.15 K (cal/mol K): 28.994
Atomization energy at 0 K (kcal/mol): -1651.539054573
Atomization energy at 298.15 K (kcal/mol): -1662.9214403241
Atomization enthalpy at 298.15 K (kcal/mol): -1672.997979846
Atomization free energy at 298.15 K (kcal/mol): -1530.494451