Molecule SMILES: CNc1cc(=O)cno1
Rotational constants A, B, C (GHz): 3.95072, 1.16021, 0.90265
Dipole moment mu (Debye): 5.4092
Isotropic polarizability alpha (Bohr^3): 75.05
HOMO energy (Hartree): -0.2264
LUMO energy (Hartree): -0.0486
HOMO-LUMO gap (Hartree): 0.1777
Electronic spatial extent r2 (Bohr^2): 1225.3142
Zero-point vibrational energy (Hartree): 0.112308
Internal energy at 0 K (Hartree): -453.94009
Internal energy at 298.15 K (Hartree): -453.931701
Enthalpy at 298.15 K (Hartree): -453.930757
Free energy at 298.15 K (Hartree): -453.973613
Heat capacity at 298.15 K (cal/mol K): 29.973
Atomization energy at 0 K (kcal/mol): -1510.8609494081
Atomization energy at 298.15 K (kcal/mol): -1518.928205112
Atomization enthalpy at 298.15 K (kcal/mol): -1527.2251291101
Atomization free energy at 298.15 K (kcal/mol): -1408.511721472