Molecule SMILES: Cn1cc(c(=O)nn1)N
Rotational constants A, B, C (GHz): 3.29321, 1.43332, 1.0055
Dipole moment mu (Debye): 7.3096
Isotropic polarizability alpha (Bohr^3): 76.38
HOMO energy (Hartree): -0.2131
LUMO energy (Hartree): -0.0439
HOMO-LUMO gap (Hartree): 0.1692
Electronic spatial extent r2 (Bohr^2): 1117.873
Zero-point vibrational energy (Hartree): 0.113283
Internal energy at 0 K (Hartree): -450.123535
Internal energy at 298.15 K (Hartree): -450.115435
Enthalpy at 298.15 K (Hartree): -450.114491
Free energy at 298.15 K (Hartree): -450.156125
Heat capacity at 298.15 K (cal/mol K): 30.215
Atomization energy at 0 K (kcal/mol): -1465.099228074
Atomization energy at 298.15 K (kcal/mol): -1473.34720637
Atomization enthalpy at 298.15 K (kcal/mol): -1481.644130368
Atomization free energy at 298.15 K (kcal/mol): -1361.804344075