Molecule SMILES: c1c([nH]nc1N)C2CC2
Rotational constants A, B, C (GHz): 5.59286, 0.92761, 0.85024
Dipole moment mu (Debye): 2.3068
Isotropic polarizability alpha (Bohr^3): 80.78
HOMO energy (Hartree): -0.195
LUMO energy (Hartree): 0.0324
HOMO-LUMO gap (Hartree): 0.2275
Electronic spatial extent r2 (Bohr^2): 1370.7993
Zero-point vibrational energy (Hartree): 0.150189
Internal energy at 0 K (Hartree): -398.138401
Internal energy at 298.15 K (Hartree): -398.130048
Enthalpy at 298.15 K (Hartree): -398.129104
Free energy at 298.15 K (Hartree): -398.17167
Heat capacity at 298.15 K (cal/mol K): 31.915
Atomization energy at 0 K (kcal/mol): -1759.365181061
Atomization energy at 298.15 K (kcal/mol): -1770.12131283
Atomization enthalpy at 298.15 K (kcal/mol): -1780.197224843
Atomization free energy at 298.15 K (kcal/mol): -1637.004063606