Molecule SMILES: Cc1c(c([nH]n1)N)C=O
Rotational constants A, B, C (GHz): 2.41583, 1.64785, 0.98648
Dipole moment mu (Debye): 2.672
Isotropic polarizability alpha (Bohr^3): 75.54
HOMO energy (Hartree): -0.2166
LUMO energy (Hartree): -0.0264
HOMO-LUMO gap (Hartree): 0.1901
Electronic spatial extent r2 (Bohr^2): 1141.3624
Zero-point vibrational energy (Hartree): 0.12538
Internal energy at 0 K (Hartree): -434.118995
Internal energy at 298.15 K (Hartree): -434.11047
Enthalpy at 298.15 K (Hartree): -434.109526
Free energy at 298.15 K (Hartree): -434.151858
Heat capacity at 298.15 K (cal/mol K): 31.641
Atomization energy at 0 K (kcal/mol): -1610.854508558
Atomization energy at 298.15 K (kcal/mol): -1619.724975782
Atomization enthalpy at 298.15 K (kcal/mol): -1628.614895785
Atomization free energy at 298.15 K (kcal/mol): -1501.353560549