Molecule SMILES: C1C2C3C2C2C4C3N4C12
Rotational constants A, B, C (GHz): 3.02163, 2.38166, 2.04948
Dipole moment mu (Debye): 1.8032
Isotropic polarizability alpha (Bohr^3): 75.35
HOMO energy (Hartree): -0.218
LUMO energy (Hartree): 0.082
HOMO-LUMO gap (Hartree): 0.3
Electronic spatial extent r2 (Bohr^2): 778.6865
Zero-point vibrational energy (Hartree): 0.152859
Internal energy at 0 K (Hartree): -364.774585
Internal energy at 298.15 K (Hartree): -364.769278
Enthalpy at 298.15 K (Hartree): -364.768333
Free energy at 298.15 K (Hartree): -364.803812
Heat capacity at 298.15 K (cal/mol K): 24.373
Atomization energy at 0 K (kcal/mol): -1828.6183293191
Atomization energy at 298.15 K (kcal/mol): -1841.2871085201
Atomization enthalpy at 298.15 K (kcal/mol): -1851.362393024
Atomization free energy at 298.15 K (kcal/mol): -1704.3370343241