Molecule SMILES: CCc1ccnc(n1)N
Rotational constants A, B, C (GHz): 2.96202, 1.27264, 0.94882
Dipole moment mu (Debye): 0.8048
Isotropic polarizability alpha (Bohr^3): 82.77
HOMO energy (Hartree): -0.2223
LUMO energy (Hartree): -0.0233
HOMO-LUMO gap (Hartree): 0.1989
Electronic spatial extent r2 (Bohr^2): 1255.9411
Zero-point vibrational energy (Hartree): 0.149961
Internal energy at 0 K (Hartree): -398.210557
Internal energy at 298.15 K (Hartree): -398.202092
Enthalpy at 298.15 K (Hartree): -398.201148
Free energy at 298.15 K (Hartree): -398.2442
Heat capacity at 298.15 K (cal/mol K): 31.845
Atomization energy at 0 K (kcal/mol): -1804.643720465
Atomization energy at 298.15 K (kcal/mol): -1815.3295712261
Atomization enthalpy at 298.15 K (kcal/mol): -1825.405483239
Atomization free energy at 298.15 K (kcal/mol): -1682.517291376