Molecule SMILES: Cc1c(cc[nH]1)N(=O)=O
Rotational constants A, B, C (GHz): 2.73443, 1.61525, 1.02177
Dipole moment mu (Debye): 6.2955
Isotropic polarizability alpha (Bohr^3): 73.27
HOMO energy (Hartree): -0.2333
LUMO energy (Hartree): -0.0575
HOMO-LUMO gap (Hartree): 0.1758
Electronic spatial extent r2 (Bohr^2): 1088.1236
Zero-point vibrational energy (Hartree): 0.1133
Internal energy at 0 K (Hartree): -453.915377
Internal energy at 298.15 K (Hartree): -453.907464
Enthalpy at 298.15 K (Hartree): -453.90652
Free energy at 298.15 K (Hartree): -453.948305
Heat capacity at 298.15 K (cal/mol K): 28.896
Atomization energy at 0 K (kcal/mol): -1495.353319491
Atomization energy at 298.15 K (kcal/mol): -1503.7192694791
Atomization enthalpy at 298.15 K (kcal/mol): -1512.0161934771
Atomization free energy at 298.15 K (kcal/mol): -1392.6307237001