Molecule SMILES: N1C2C1C1C3C4C3N1C24
Rotational constants A, B, C (GHz): 3.72185, 1.98954, 1.89517
Dipole moment mu (Debye): 1.2493
Isotropic polarizability alpha (Bohr^3): 72.54
HOMO energy (Hartree): -0.2205
LUMO energy (Hartree): 0.0725
HOMO-LUMO gap (Hartree): 0.2929
Electronic spatial extent r2 (Bohr^2): 793.8673
Zero-point vibrational energy (Hartree): 0.140239
Internal energy at 0 K (Hartree): -380.766061
Internal energy at 298.15 K (Hartree): -380.760581
Enthalpy at 298.15 K (Hartree): -380.759637
Free energy at 298.15 K (Hartree): -380.795509
Heat capacity at 298.15 K (cal/mol K): 24.465
Atomization energy at 0 K (kcal/mol): -1674.665271259
Atomization energy at 298.15 K (kcal/mol): -1686.3363111501
Atomization enthalpy at 298.15 K (kcal/mol): -1695.819227158
Atomization free energy at 298.15 K (kcal/mol): -1556.90002972