Molecule SMILES: C1C2C1C1C3C4C2C4N13
Rotational constants A, B, C (GHz): 3.22243, 2.10226, 1.69517
Dipole moment mu (Debye): 1.6372
Isotropic polarizability alpha (Bohr^3): 76.22
HOMO energy (Hartree): -0.2153
LUMO energy (Hartree): 0.0687
HOMO-LUMO gap (Hartree): 0.2839
Electronic spatial extent r2 (Bohr^2): 845.5279
Zero-point vibrational energy (Hartree): 0.151344
Internal energy at 0 K (Hartree): -364.727363
Internal energy at 298.15 K (Hartree): -364.721461
Enthalpy at 298.15 K (Hartree): -364.720517
Free energy at 298.15 K (Hartree): -364.757157
Heat capacity at 298.15 K (cal/mol K): 26.188
Atomization energy at 0 K (kcal/mol): -1798.9860993211
Atomization energy at 298.15 K (kcal/mol): -1811.2815106671
Atomization enthalpy at 298.15 K (kcal/mol): -1821.35742268
Atomization free energy at 298.15 K (kcal/mol): -1675.0606019291