Molecule SMILES: Cc1c(c(=O)nc[nH]1)N
Rotational constants A, B, C (GHz): 2.3978, 1.84965, 1.05249
Dipole moment mu (Debye): 7.1098
Isotropic polarizability alpha (Bohr^3): 76.68
HOMO energy (Hartree): -0.2003
LUMO energy (Hartree): -0.0136
HOMO-LUMO gap (Hartree): 0.1867
Electronic spatial extent r2 (Bohr^2): 1082.7966
Zero-point vibrational energy (Hartree): 0.126403
Internal energy at 0 K (Hartree): -434.135098
Internal energy at 298.15 K (Hartree): -434.126913
Enthalpy at 298.15 K (Hartree): -434.125969
Free energy at 298.15 K (Hartree): -434.167678
Heat capacity at 298.15 K (cal/mol K): 30.964
Atomization energy at 0 K (kcal/mol): -1620.9592859851
Atomization energy at 298.15 K (kcal/mol): -1630.043106269
Atomization enthalpy at 298.15 K (kcal/mol): -1638.933026272
Atomization free energy at 298.15 K (kcal/mol): -1511.280752929