Molecule SMILES: Cc1noc2n1ccn2
Rotational constants A, B, C (GHz): 3.49537, 1.74891, 1.17422
Dipole moment mu (Debye): 5.0165
Isotropic polarizability alpha (Bohr^3): 68.61
HOMO energy (Hartree): -0.233
LUMO energy (Hartree): -0.0211
HOMO-LUMO gap (Hartree): 0.212
Electronic spatial extent r2 (Bohr^2): 972.2141
Zero-point vibrational energy (Hartree): 0.103095
Internal energy at 0 K (Hartree): -432.876879
Internal energy at 298.15 K (Hartree): -432.870136
Enthalpy at 298.15 K (Hartree): -432.869192
Free energy at 298.15 K (Hartree): -432.908001
Heat capacity at 298.15 K (cal/mol K): 25.739
Atomization energy at 0 K (kcal/mol): -1459.267159428
Atomization energy at 298.15 K (kcal/mol): -1467.478742202
Atomization enthalpy at 298.15 K (kcal/mol): -1475.182670195
Atomization free energy at 298.15 K (kcal/mol): -1362.044680022