Molecule SMILES: Cc1ccnc(n1)NC
Rotational constants A, B, C (GHz): 3.67227, 1.18223, 0.90467
Dipole moment mu (Debye): 0.5579
Isotropic polarizability alpha (Bohr^3): 84.84
HOMO energy (Hartree): -0.2105
LUMO energy (Hartree): -0.0204
HOMO-LUMO gap (Hartree): 0.1901
Electronic spatial extent r2 (Bohr^2): 1296.544
Zero-point vibrational energy (Hartree): 0.148797
Internal energy at 0 K (Hartree): -398.205407
Internal energy at 298.15 K (Hartree): -398.196245
Enthalpy at 298.15 K (Hartree): -398.195301
Free energy at 298.15 K (Hartree): -398.241091
Heat capacity at 298.15 K (cal/mol K): 32.091
Atomization energy at 0 K (kcal/mol): -1801.412049115
Atomization energy at 298.15 K (kcal/mol): -1811.660526103
Atomization enthalpy at 298.15 K (kcal/mol): -1821.736438116
Atomization free energy at 298.15 K (kcal/mol): -1680.566365895