Molecule SMILES: Cc1c(c(n(n1)C)O)O
Rotational constants A, B, C (GHz): 2.37803, 1.60839, 0.97342
Dipole moment mu (Debye): 2.0251
Isotropic polarizability alpha (Bohr^3): 72.77
HOMO energy (Hartree): -0.2018
LUMO energy (Hartree): 0.0419
HOMO-LUMO gap (Hartree): 0.2436
Electronic spatial extent r2 (Bohr^2): 1184.6407
Zero-point vibrational energy (Hartree): 0.134623
Internal energy at 0 K (Hartree): -455.162104
Internal energy at 298.15 K (Hartree): -455.152303
Enthalpy at 298.15 K (Hartree): -455.151358
Free energy at 298.15 K (Hartree): -455.196982
Heat capacity at 298.15 K (cal/mol K): 34.349
Atomization energy at 0 K (kcal/mol): -1649.83411262
Atomization energy at 298.15 K (kcal/mol): -1658.792431104
Atomization enthalpy at 298.15 K (kcal/mol): -1668.274719603
Atomization free energy at 298.15 K (kcal/mol): -1534.964197607