Molecule SMILES: Cc1c(c(n[nH]1)CO)N
Rotational constants A, B, C (GHz): 2.97685, 1.27135, 0.93619
Dipole moment mu (Debye): 3.2022
Isotropic polarizability alpha (Bohr^3): 76.16
HOMO energy (Hartree): -0.1888
LUMO energy (Hartree): 0.0264
HOMO-LUMO gap (Hartree): 0.2151
Electronic spatial extent r2 (Bohr^2): 1246.0061
Zero-point vibrational energy (Hartree): 0.148873
Internal energy at 0 K (Hartree): -435.284612
Internal energy at 298.15 K (Hartree): -435.275161
Enthalpy at 298.15 K (Hartree): -435.274216
Free energy at 298.15 K (Hartree): -435.319036
Heat capacity at 298.15 K (cal/mol K): 34.338
Atomization energy at 0 K (kcal/mol): -1714.438046697
Atomization energy at 298.15 K (kcal/mol): -1724.5045460751
Atomization enthalpy at 298.15 K (kcal/mol): -1734.579830579
Atomization free energy at 298.15 K (kcal/mol): -1592.545678465