Molecule SMILES: Cc1c(c(oc1N)O)N
Rotational constants A, B, C (GHz): 2.26578, 1.60879, 0.95497
Dipole moment mu (Debye): 0.7649
Isotropic polarizability alpha (Bohr^3): 72.93
HOMO energy (Hartree): -0.1767
LUMO energy (Hartree): 0.0382
HOMO-LUMO gap (Hartree): 0.2148
Electronic spatial extent r2 (Bohr^2): 1193.8996
Zero-point vibrational energy (Hartree): 0.135018
Internal energy at 0 K (Hartree): -455.165258
Internal energy at 298.15 K (Hartree): -455.155447
Enthalpy at 298.15 K (Hartree): -455.154503
Free energy at 298.15 K (Hartree): -455.199464
Heat capacity at 298.15 K (cal/mol K): 35.517
Atomization energy at 0 K (kcal/mol): -1651.813276006
Atomization energy at 298.15 K (kcal/mol): -1660.7653194
Atomization enthalpy at 298.15 K (kcal/mol): -1670.248235408
Atomization free energy at 298.15 K (kcal/mol): -1536.521674945