Molecule SMILES: Cc1cc(n[nH]1)N(=O)=O
Rotational constants A, B, C (GHz): 4.66209, 1.07693, 0.87965
Dipole moment mu (Debye): 6.9125
Isotropic polarizability alpha (Bohr^3): 68.95
HOMO energy (Hartree): -0.2686
LUMO energy (Hartree): -0.0725
HOMO-LUMO gap (Hartree): 0.1961
Electronic spatial extent r2 (Bohr^2): 1237.7704
Zero-point vibrational energy (Hartree): 0.10156
Internal energy at 0 K (Hartree): -469.949753
Internal energy at 298.15 K (Hartree): -469.941877
Enthalpy at 298.15 K (Hartree): -469.940932
Free energy at 298.15 K (Hartree): -469.983183
Heat capacity at 298.15 K (cal/mol K): 27.734
Atomization energy at 0 K (kcal/mol): -1368.320397531
Atomization energy at 298.15 K (kcal/mol): -1375.820385099
Atomization enthalpy at 298.15 K (kcal/mol): -1383.523685583
Atomization free energy at 298.15 K (kcal/mol): -1272.290185225