Molecule SMILES: Cc1c(oc(=O)[nH]1)N
Rotational constants A, B, C (GHz): 3.56082, 1.86233, 1.24038
Dipole moment mu (Debye): 4.1842
Isotropic polarizability alpha (Bohr^3): 60.71
HOMO energy (Hartree): -0.2073
LUMO energy (Hartree): 0.032
HOMO-LUMO gap (Hartree): 0.2393
Electronic spatial extent r2 (Bohr^2): 922.6962
Zero-point vibrational energy (Hartree): 0.107663
Internal energy at 0 K (Hartree): -415.919852
Internal energy at 298.15 K (Hartree): -415.912126
Enthalpy at 298.15 K (Hartree): -415.911182
Free energy at 298.15 K (Hartree): -415.951648
Heat capacity at 298.15 K (cal/mol K): 28.18
Atomization energy at 0 K (kcal/mol): -1402.009473214
Atomization energy at 298.15 K (kcal/mol): -1409.603587132
Atomization enthalpy at 298.15 K (kcal/mol): -1417.308142634
Atomization free energy at 298.15 K (kcal/mol): -1307.70365564