Molecule SMILES: Cc1ccncc1N
Rotational constants A, B, C (GHz): 3.3034, 2.21905, 1.34023
Dipole moment mu (Debye): 3.3497
Isotropic polarizability alpha (Bohr^3): 74.94
HOMO energy (Hartree): -0.2099
LUMO energy (Hartree): -0.0086
HOMO-LUMO gap (Hartree): 0.2013
Electronic spatial extent r2 (Bohr^2): 892.0186
Zero-point vibrational energy (Hartree): 0.133054
Internal energy at 0 K (Hartree): -342.851162
Internal energy at 298.15 K (Hartree): -342.843984
Enthalpy at 298.15 K (Hartree): -342.84304
Free energy at 298.15 K (Hartree): -342.882121
Heat capacity at 298.15 K (cal/mol K): 27.815
Atomization energy at 0 K (kcal/mol): -1631.914965616
Atomization energy at 298.15 K (kcal/mol): -1641.631314972
Atomization enthalpy at 298.15 K (kcal/mol): -1650.521862484
Atomization free energy at 298.15 K (kcal/mol): -1524.225008581