Molecule SMILES: Cc1nc(c(o1)CO)N
Rotational constants A, B, C (GHz): 3.08661, 1.20473, 0.90616
Dipole moment mu (Debye): 1.8039
Isotropic polarizability alpha (Bohr^3): 73.55
HOMO energy (Hartree): -0.1933
LUMO energy (Hartree): 0.0096
HOMO-LUMO gap (Hartree): 0.2029
Electronic spatial extent r2 (Bohr^2): 1272.145
Zero-point vibrational energy (Hartree): 0.136163
Internal energy at 0 K (Hartree): -455.181358
Internal energy at 298.15 K (Hartree): -455.172204
Enthalpy at 298.15 K (Hartree): -455.17126
Free energy at 298.15 K (Hartree): -455.215602
Heat capacity at 298.15 K (cal/mol K): 33.042
Atomization energy at 0 K (kcal/mol): -1661.916170906
Atomization energy at 298.15 K (kcal/mol): -1671.2804877131
Atomization enthalpy at 298.15 K (kcal/mol): -1680.763403721
Atomization free energy at 298.15 K (kcal/mol): -1546.648415187