Molecule SMILES: Cc1c(c(c(o1)N)O)N
Rotational constants A, B, C (GHz): 2.24874, 1.62669, 0.95472
Dipole moment mu (Debye): 1.3123
Isotropic polarizability alpha (Bohr^3): 74.29
HOMO energy (Hartree): -0.1638
LUMO energy (Hartree): 0.0499
HOMO-LUMO gap (Hartree): 0.2138
Electronic spatial extent r2 (Bohr^2): 1197.2429
Zero-point vibrational energy (Hartree): 0.135118
Internal energy at 0 K (Hartree): -455.16271
Internal energy at 298.15 K (Hartree): -455.15284
Enthalpy at 298.15 K (Hartree): -455.151896
Free energy at 298.15 K (Hartree): -455.197168
Heat capacity at 298.15 K (cal/mol K): 35.567
Atomization energy at 0 K (kcal/mol): -1650.2143830741
Atomization energy at 298.15 K (kcal/mol): -1659.129403437
Atomization enthalpy at 298.15 K (kcal/mol): -1668.612319445
Atomization free energy at 298.15 K (kcal/mol): -1535.080914281