Molecule SMILES: c1c(c2n(n1)CC2)N
Rotational constants A, B, C (GHz): 4.04244, 2.06699, 1.39486
Dipole moment mu (Debye): 3.025
Isotropic polarizability alpha (Bohr^3): 69.16
HOMO energy (Hartree): -0.1901
LUMO energy (Hartree): 0.0367
HOMO-LUMO gap (Hartree): 0.2268
Electronic spatial extent r2 (Bohr^2): 855.9498
Zero-point vibrational energy (Hartree): 0.121884
Internal energy at 0 K (Hartree): -358.81693
Internal energy at 298.15 K (Hartree): -358.809963
Enthalpy at 298.15 K (Hartree): -358.809019
Free energy at 298.15 K (Hartree): -358.848557
Heat capacity at 298.15 K (cal/mol K): 25.557
Atomization energy at 0 K (kcal/mol): -1461.829906184
Atomization energy at 298.15 K (kcal/mol): -1470.789479686
Atomization enthalpy at 298.15 K (kcal/mol): -1479.087031193
Atomization free energy at 298.15 K (kcal/mol): -1360.9364991281