Molecule SMILES: Cc1c(c[nH]c1CO)N
Rotational constants A, B, C (GHz): 3.08052, 1.17178, 0.87256
Dipole moment mu (Debye): 2.169
Isotropic polarizability alpha (Bohr^3): 81.06
HOMO energy (Hartree): -0.1704
LUMO energy (Hartree): 0.0463
HOMO-LUMO gap (Hartree): 0.2168
Electronic spatial extent r2 (Bohr^2): 1320.949
Zero-point vibrational energy (Hartree): 0.159407
Internal energy at 0 K (Hartree): -419.235364
Internal energy at 298.15 K (Hartree): -419.225466
Enthalpy at 298.15 K (Hartree): -419.224522
Free energy at 298.15 K (Hartree): -419.270118
Heat capacity at 298.15 K (cal/mol K): 36.095
Atomization energy at 0 K (kcal/mol): -1832.138654809
Atomization energy at 298.15 K (kcal/mol): -1842.813837917
Atomization enthalpy at 298.15 K (kcal/mol): -1853.482745935
Atomization free energy at 298.15 K (kcal/mol): -1704.0759905801