Molecule SMILES: Cc1c[nH]nc1N(=O)=O
Rotational constants A, B, C (GHz): 2.70449, 1.6661, 1.03751
Dipole moment mu (Debye): 6.2011
Isotropic polarizability alpha (Bohr^3): 68
HOMO energy (Hartree): -0.2684
LUMO energy (Hartree): -0.0733
HOMO-LUMO gap (Hartree): 0.1951
Electronic spatial extent r2 (Bohr^2): 1062.1978
Zero-point vibrational energy (Hartree): 0.101884
Internal energy at 0 K (Hartree): -469.947091
Internal energy at 298.15 K (Hartree): -469.939434
Enthalpy at 298.15 K (Hartree): -469.938489
Free energy at 298.15 K (Hartree): -469.979889
Heat capacity at 298.15 K (cal/mol K): 27.6
Atomization energy at 0 K (kcal/mol): -1366.649968573
Atomization energy at 298.15 K (kcal/mol): -1374.287380612
Atomization enthalpy at 298.15 K (kcal/mol): -1381.990681096
Atomization free energy at 298.15 K (kcal/mol): -1270.223170579