Molecule SMILES: C1C2N3C1C21CC=CC31
Rotational constants A, B, C (GHz): 3.87682, 1.71402, 1.46568
Dipole moment mu (Debye): 2.0647
Isotropic polarizability alpha (Bohr^3): 80.84
HOMO energy (Hartree): -0.2164
LUMO energy (Hartree): 0.0076
HOMO-LUMO gap (Hartree): 0.224
Electronic spatial extent r2 (Bohr^2): 922.3991
Zero-point vibrational energy (Hartree): 0.149798
Internal energy at 0 K (Hartree): -364.693537
Internal energy at 298.15 K (Hartree): -364.687299
Enthalpy at 298.15 K (Hartree): -364.686355
Free energy at 298.15 K (Hartree): -364.7237
Heat capacity at 298.15 K (cal/mol K): 26.837
Atomization energy at 0 K (kcal/mol): -1777.759979887
Atomization energy at 298.15 K (kcal/mol): -1789.844548209
Atomization enthalpy at 298.15 K (kcal/mol): -1799.920460222
Atomization free energy at 298.15 K (kcal/mol): -1654.066033316