Molecule SMILES: Cc1c(c([nH]c1O)N)O
Rotational constants A, B, C (GHz): 2.28575, 1.56584, 0.93939
Dipole moment mu (Debye): 1.7464
Isotropic polarizability alpha (Bohr^3): 72.19
HOMO energy (Hartree): -0.1632
LUMO energy (Hartree): 0.0477
HOMO-LUMO gap (Hartree): 0.2109
Electronic spatial extent r2 (Bohr^2): 1202.2752
Zero-point vibrational energy (Hartree): 0.134273
Internal energy at 0 K (Hartree): -455.167423
Internal energy at 298.15 K (Hartree): -455.156936
Enthalpy at 298.15 K (Hartree): -455.155992
Free energy at 298.15 K (Hartree): -455.202848
Heat capacity at 298.15 K (cal/mol K): 36.638
Atomization energy at 0 K (kcal/mol): -1653.171832991
Atomization energy at 298.15 K (kcal/mol): -1661.699680301
Atomization enthalpy at 298.15 K (kcal/mol): -1671.182596309
Atomization free energy at 298.15 K (kcal/mol): -1538.6451654011