Molecule SMILES: Cc1c[nH]c(c1O)NC
Rotational constants A, B, C (GHz): 2.94957, 1.24989, 0.93815
Dipole moment mu (Debye): 0.7866
Isotropic polarizability alpha (Bohr^3): 80.13
HOMO energy (Hartree): -0.178
LUMO energy (Hartree): 0.0555
HOMO-LUMO gap (Hartree): 0.2334
Electronic spatial extent r2 (Bohr^2): 1284.5837
Zero-point vibrational energy (Hartree): 0.158694
Internal energy at 0 K (Hartree): -419.230686
Internal energy at 298.15 K (Hartree): -419.2205
Enthalpy at 298.15 K (Hartree): -419.219555
Free energy at 298.15 K (Hartree): -419.26641
Heat capacity at 298.15 K (cal/mol K): 36.139
Atomization energy at 0 K (kcal/mol): -1829.203167707
Atomization energy at 298.15 K (kcal/mol): -1839.697628223
Atomization enthalpy at 298.15 K (kcal/mol): -1850.365908732
Atomization free energy at 298.15 K (kcal/mol): -1701.749187208