Molecule SMILES: Cc1nc(no1)N
Rotational constants A, B, C (GHz): 7.51908, 2.16795, 1.70292
Dipole moment mu (Debye): 1.8952
Isotropic polarizability alpha (Bohr^3): 52.17
HOMO energy (Hartree): -0.2359
LUMO energy (Hartree): -0.005
HOMO-LUMO gap (Hartree): 0.2308
Electronic spatial extent r2 (Bohr^2): 697.688
Zero-point vibrational energy (Hartree): 0.09111
Internal energy at 0 K (Hartree): -356.712023
Internal energy at 298.15 K (Hartree): -356.705546
Enthalpy at 298.15 K (Hartree): -356.704602
Free energy at 298.15 K (Hartree): -356.74262
Heat capacity at 298.15 K (cal/mol K): 22.978
Atomization energy at 0 K (kcal/mol): -1163.51463762
Atomization energy at 298.15 K (kcal/mol): -1170.114777282
Atomization enthalpy at 298.15 K (kcal/mol): -1176.633968283
Atomization free energy at 298.15 K (kcal/mol): -1084.216952799