Molecule SMILES: Cc1c(nc[nH]1)N2CC2
Rotational constants A, B, C (GHz): 2.97541, 1.39856, 1.03391
Dipole moment mu (Debye): 2.8573
Isotropic polarizability alpha (Bohr^3): 80.65
HOMO energy (Hartree): -0.204
LUMO energy (Hartree): 0.0337
HOMO-LUMO gap (Hartree): 0.2377
Electronic spatial extent r2 (Bohr^2): 1171.1229
Zero-point vibrational energy (Hartree): 0.149306
Internal energy at 0 K (Hartree): -398.143315
Internal energy at 298.15 K (Hartree): -398.135033
Enthalpy at 298.15 K (Hartree): -398.134089
Free energy at 298.15 K (Hartree): -398.176723
Heat capacity at 298.15 K (cal/mol K): 30.88
Atomization energy at 0 K (kcal/mol): -1762.448760287
Atomization energy at 298.15 K (kcal/mol): -1773.2494451951
Atomization enthalpy at 298.15 K (kcal/mol): -1783.325357208
Atomization free energy at 298.15 K (kcal/mol): -1640.174866583