Molecule SMILES: Cc1cc(noc1=O)N
Rotational constants A, B, C (GHz): 3.08138, 1.41511, 0.97672
Dipole moment mu (Debye): 5.9186
Isotropic polarizability alpha (Bohr^3): 72.63
HOMO energy (Hartree): -0.2368
LUMO energy (Hartree): -0.0692
HOMO-LUMO gap (Hartree): 0.1675
Electronic spatial extent r2 (Bohr^2): 1144.6443
Zero-point vibrational energy (Hartree): 0.112393
Internal energy at 0 K (Hartree): -453.964791
Internal energy at 298.15 K (Hartree): -453.956635
Enthalpy at 298.15 K (Hartree): -453.955691
Free energy at 298.15 K (Hartree): -453.997409
Heat capacity at 298.15 K (cal/mol K): 30.56
Atomization energy at 0 K (kcal/mol): -1526.361049217
Atomization energy at 298.15 K (kcal/mol): -1534.574514518
Atomization enthalpy at 298.15 K (kcal/mol): -1542.8714385161
Atomization free energy at 298.15 K (kcal/mol): -1423.4439256361