Molecule SMILES: Cc1cnc(c(n1)N)C
Rotational constants A, B, C (GHz): 3.08672, 1.39573, 0.97344
Dipole moment mu (Debye): 1.8956
Isotropic polarizability alpha (Bohr^3): 85.43
HOMO energy (Hartree): -0.2137
LUMO energy (Hartree): -0.0265
HOMO-LUMO gap (Hartree): 0.1873
Electronic spatial extent r2 (Bohr^2): 1214.4844
Zero-point vibrational energy (Hartree): 0.1484
Internal energy at 0 K (Hartree): -398.205188
Internal energy at 298.15 K (Hartree): -398.196398
Enthalpy at 298.15 K (Hartree): -398.195454
Free energy at 298.15 K (Hartree): -398.238487
Heat capacity at 298.15 K (cal/mol K): 33.091
Atomization energy at 0 K (kcal/mol): -1801.2746246441
Atomization energy at 298.15 K (kcal/mol): -1811.75653498
Atomization enthalpy at 298.15 K (kcal/mol): -1821.832446993
Atomization free energy at 298.15 K (kcal/mol): -1678.9323324591