Molecule SMILES: COc1c([nH]c(n1)O)O
Rotational constants A, B, C (GHz): 2.46284, 1.4128, 0.92349
Dipole moment mu (Debye): 0.9709
Isotropic polarizability alpha (Bohr^3): 64.27
HOMO energy (Hartree): -0.1729
LUMO energy (Hartree): 0.0652
HOMO-LUMO gap (Hartree): 0.2381
Electronic spatial extent r2 (Bohr^2): 1200.1722
Zero-point vibrational energy (Hartree): 0.112039
Internal energy at 0 K (Hartree): -491.102395
Internal energy at 298.15 K (Hartree): -491.09339
Enthalpy at 298.15 K (Hartree): -491.092446
Free energy at 298.15 K (Hartree): -491.136263
Heat capacity at 298.15 K (cal/mol K): 32.317
Atomization energy at 0 K (kcal/mol): -1476.0329448901
Atomization energy at 298.15 K (kcal/mol): -1483.713027541
Atomization enthalpy at 298.15 K (kcal/mol): -1492.0099515391
Atomization free energy at 298.15 K (kcal/mol): -1373.6441838871