Molecule SMILES: Cc1[nH]cc(n1)N(=O)=O
Rotational constants A, B, C (GHz): 4.40015, 1.1182, 0.89661
Dipole moment mu (Debye): 7.542
Isotropic polarizability alpha (Bohr^3): 69.66
HOMO energy (Hartree): -0.2539
LUMO energy (Hartree): -0.0657
HOMO-LUMO gap (Hartree): 0.1882
Electronic spatial extent r2 (Bohr^2): 1216.8675
Zero-point vibrational energy (Hartree): 0.10145
Internal energy at 0 K (Hartree): -469.97154
Internal energy at 298.15 K (Hartree): -469.963701
Enthalpy at 298.15 K (Hartree): -469.962756
Free energy at 298.15 K (Hartree): -470.004773
Heat capacity at 298.15 K (cal/mol K): 27.795
Atomization energy at 0 K (kcal/mol): -1381.991936114
Atomization energy at 298.15 K (kcal/mol): -1389.515141515
Atomization enthalpy at 298.15 K (kcal/mol): -1397.2184419991
Atomization free energy at 298.15 K (kcal/mol): -1285.838104535