Molecule SMILES: Cc1c(c(no1)C=O)N
Rotational constants A, B, C (GHz): 3.22802, 1.34626, 0.95691
Dipole moment mu (Debye): 3.1762
Isotropic polarizability alpha (Bohr^3): 72.54
HOMO energy (Hartree): -0.219
LUMO energy (Hartree): -0.0677
HOMO-LUMO gap (Hartree): 0.1513
Electronic spatial extent r2 (Bohr^2): 1160.6767
Zero-point vibrational energy (Hartree): 0.112129
Internal energy at 0 K (Hartree): -453.955363
Internal energy at 298.15 K (Hartree): -453.946841
Enthalpy at 298.15 K (Hartree): -453.945897
Free energy at 298.15 K (Hartree): -453.988694
Heat capacity at 298.15 K (cal/mol K): 30.6
Atomization energy at 0 K (kcal/mol): -1520.444894365
Atomization energy at 298.15 K (kcal/mol): -1528.4286913721
Atomization enthalpy at 298.15 K (kcal/mol): -1536.72561537
Atomization free energy at 298.15 K (kcal/mol): -1417.9751847011