Molecule SMILES: Cc1c(nc[nH]c1=O)C
Rotational constants A, B, C (GHz): 2.33231, 1.83447, 1.04002
Dipole moment mu (Debye): 1.9622
Isotropic polarizability alpha (Bohr^3): 78.62
HOMO energy (Hartree): -0.229
LUMO energy (Hartree): -0.0396
HOMO-LUMO gap (Hartree): 0.1895
Electronic spatial extent r2 (Bohr^2): 1114.5937
Zero-point vibrational energy (Hartree): 0.136778
Internal energy at 0 K (Hartree): -418.095916
Internal energy at 298.15 K (Hartree): -418.087283
Enthalpy at 298.15 K (Hartree): -418.086339
Free energy at 298.15 K (Hartree): -418.129892
Heat capacity at 298.15 K (cal/mol K): 31.16
Atomization energy at 0 K (kcal/mol): -1744.9763996911
Atomization energy at 298.15 K (kcal/mol): -1754.6682761961
Atomization enthalpy at 298.15 K (kcal/mol): -1764.1511922041
Atomization free energy at 298.15 K (kcal/mol): -1629.796495232