Molecule SMILES: Cc1cc(=O)c(no1)N
Rotational constants A, B, C (GHz): 3.29104, 1.39006, 0.9836
Dipole moment mu (Debye): 1.621
Isotropic polarizability alpha (Bohr^3): 73.7
HOMO energy (Hartree): -0.2328
LUMO energy (Hartree): -0.0497
HOMO-LUMO gap (Hartree): 0.183
Electronic spatial extent r2 (Bohr^2): 1142.0922
Zero-point vibrational energy (Hartree): 0.112226
Internal energy at 0 K (Hartree): -453.962643
Internal energy at 298.15 K (Hartree): -453.954359
Enthalpy at 298.15 K (Hartree): -453.953414
Free energy at 298.15 K (Hartree): -453.995469
Heat capacity at 298.15 K (cal/mol K): 30.839
Atomization energy at 0 K (kcal/mol): -1525.0131598851
Atomization energy at 298.15 K (kcal/mol): -1533.146304034
Atomization enthalpy at 298.15 K (kcal/mol): -1541.4426005231
Atomization free energy at 298.15 K (kcal/mol): -1422.2265581761