Molecule SMILES: C1C2C3C4C3C3C4N3C12
Rotational constants A, B, C (GHz): 3.17932, 2.16865, 1.73542
Dipole moment mu (Debye): 1.3131
Isotropic polarizability alpha (Bohr^3): 76.32
HOMO energy (Hartree): -0.2133
LUMO energy (Hartree): 0.0677
HOMO-LUMO gap (Hartree): 0.281
Electronic spatial extent r2 (Bohr^2): 834.9344
Zero-point vibrational energy (Hartree): 0.150869
Internal energy at 0 K (Hartree): -364.722162
Internal energy at 298.15 K (Hartree): -364.716282
Enthalpy at 298.15 K (Hartree): -364.715338
Free energy at 298.15 K (Hartree): -364.75189
Heat capacity at 298.15 K (cal/mol K): 26.324
Atomization energy at 0 K (kcal/mol): -1795.7224250121
Atomization energy at 298.15 K (kcal/mol): -1808.0316415561
Atomization enthalpy at 298.15 K (kcal/mol): -1818.107553569
Atomization free energy at 298.15 K (kcal/mol): -1671.7555120261