Molecule SMILES: Cc1cnc2n1cno2
Rotational constants A, B, C (GHz): 3.4335, 1.7271, 1.1574
Dipole moment mu (Debye): 4.8556
Isotropic polarizability alpha (Bohr^3): 69.05
HOMO energy (Hartree): -0.2282
LUMO energy (Hartree): -0.0278
HOMO-LUMO gap (Hartree): 0.2004
Electronic spatial extent r2 (Bohr^2): 981.7435
Zero-point vibrational energy (Hartree): 0.103158
Internal energy at 0 K (Hartree): -432.871
Internal energy at 298.15 K (Hartree): -432.864235
Enthalpy at 298.15 K (Hartree): -432.863291
Free energy at 298.15 K (Hartree): -432.902209
Heat capacity at 298.15 K (cal/mol K): 25.559
Atomization energy at 0 K (kcal/mol): -1455.578034017
Atomization energy at 298.15 K (kcal/mol): -1463.775811593
Atomization enthalpy at 298.15 K (kcal/mol): -1471.479739586
Atomization free energy at 298.15 K (kcal/mol): -1358.4101478941