Molecule SMILES: Cc1c(c(c([nH]1)O)N)O
Rotational constants A, B, C (GHz): 2.27241, 1.5817, 0.94284
Dipole moment mu (Debye): 2.924
Isotropic polarizability alpha (Bohr^3): 73.03
HOMO energy (Hartree): -0.1612
LUMO energy (Hartree): 0.0453
HOMO-LUMO gap (Hartree): 0.2065
Electronic spatial extent r2 (Bohr^2): 1202.0552
Zero-point vibrational energy (Hartree): 0.135181
Internal energy at 0 K (Hartree): -455.168579
Internal energy at 298.15 K (Hartree): -455.15872
Enthalpy at 298.15 K (Hartree): -455.157776
Free energy at 298.15 K (Hartree): -455.202658
Heat capacity at 298.15 K (cal/mol K): 35.993
Atomization energy at 0 K (kcal/mol): -1653.8972333951
Atomization energy at 298.15 K (kcal/mol): -1662.8191563571
Atomization enthalpy at 298.15 K (kcal/mol): -1672.3020723651
Atomization free energy at 298.15 K (kcal/mol): -1538.525938691