Molecule SMILES: Cc1c(nc(o1)CO)N
Rotational constants A, B, C (GHz): 3.21918, 1.14104, 0.85237
Dipole moment mu (Debye): 3.2227
Isotropic polarizability alpha (Bohr^3): 73.11
HOMO energy (Hartree): -0.1993
LUMO energy (Hartree): 0.0086
HOMO-LUMO gap (Hartree): 0.2079
Electronic spatial extent r2 (Bohr^2): 1322.6186
Zero-point vibrational energy (Hartree): 0.135319
Internal energy at 0 K (Hartree): -455.179833
Internal energy at 298.15 K (Hartree): -455.17022
Enthalpy at 298.15 K (Hartree): -455.169275
Free energy at 298.15 K (Hartree): -455.214974
Heat capacity at 298.15 K (cal/mol K): 33.519
Atomization energy at 0 K (kcal/mol): -1660.959219681
Atomization energy at 298.15 K (kcal/mol): -1670.035509857
Atomization enthalpy at 298.15 K (kcal/mol): -1679.5177983561
Atomization free energy at 298.15 K (kcal/mol): -1546.254339535