Molecule SMILES: C1CN1c2nc(no2)O
Rotational constants A, B, C (GHz): 5.03311, 1.09755, 0.93722
Dipole moment mu (Debye): 4.357
Isotropic polarizability alpha (Bohr^3): 65.28
HOMO energy (Hartree): -0.2414
LUMO energy (Hartree): -0.0026
HOMO-LUMO gap (Hartree): 0.2389
Electronic spatial extent r2 (Bohr^2): 1182.726
Zero-point vibrational energy (Hartree): 0.102084
Internal energy at 0 K (Hartree): -469.977767
Internal energy at 298.15 K (Hartree): -469.970402
Enthalpy at 298.15 K (Hartree): -469.969457
Free energy at 298.15 K (Hartree): -470.010277
Heat capacity at 298.15 K (cal/mol K): 26.965
Atomization energy at 0 K (kcal/mol): -1385.899434657
Atomization energy at 298.15 K (kcal/mol): -1393.720079324
Atomization enthalpy at 298.15 K (kcal/mol): -1401.423379808
Atomization free energy at 298.15 K (kcal/mol): -1289.291914071