Molecule SMILES: Cc1[nH]c(cc(=O)n1)N
Rotational constants A, B, C (GHz): 1.95183, 1.85911, 0.95936
Dipole moment mu (Debye): 8.3106
Isotropic polarizability alpha (Bohr^3): 76.0
HOMO energy (Hartree): -0.2181
LUMO energy (Hartree): -0.0094
HOMO-LUMO gap (Hartree): 0.2087
Electronic spatial extent r2 (Bohr^2): 1175.3008
Zero-point vibrational energy (Hartree): 0.125597
Internal energy at 0 K (Hartree): -434.137809
Internal energy at 298.15 K (Hartree): -434.129359
Enthalpy at 298.15 K (Hartree): -434.128415
Free energy at 298.15 K (Hartree): -434.170884
Heat capacity at 298.15 K (cal/mol K): 31.588
Atomization energy at 0 K (kcal/mol): -1622.660462884
Atomization energy at 298.15 K (kcal/mol): -1631.577993283
Atomization enthalpy at 298.15 K (kcal/mol): -1640.467913286
Atomization free energy at 298.15 K (kcal/mol): -1513.292546783