Molecule SMILES: Cc1c(nc[nH]1)C(=O)N
Rotational constants A, B, C (GHz): 2.673, 1.56439, 0.99296
Dipole moment mu (Debye): 4.0879
Isotropic polarizability alpha (Bohr^3): 73.67
HOMO energy (Hartree): -0.2271
LUMO energy (Hartree): 0.0016
HOMO-LUMO gap (Hartree): 0.2287
Electronic spatial extent r2 (Bohr^2): 1132.9241
Zero-point vibrational energy (Hartree): 0.126008
Internal energy at 0 K (Hartree): -434.159079
Internal energy at 298.15 K (Hartree): -434.150469
Enthalpy at 298.15 K (Hartree): -434.149525
Free energy at 298.15 K (Hartree): -434.192539
Heat capacity at 298.15 K (cal/mol K): 31.339
Atomization energy at 0 K (kcal/mol): -1636.007579314
Atomization energy at 298.15 K (kcal/mol): -1644.824708273
Atomization enthalpy at 298.15 K (kcal/mol): -1653.714628276
Atomization free energy at 298.15 K (kcal/mol): -1526.881254178