Molecule SMILES: Cc1c(nc([nH]1)O)OC
Rotational constants A, B, C (GHz): 2.26511, 1.48254, 0.90624
Dipole moment mu (Debye): 1.3243
Isotropic polarizability alpha (Bohr^3): 73.08
HOMO energy (Hartree): -0.1736
LUMO energy (Hartree): 0.0559
HOMO-LUMO gap (Hartree): 0.2296
Electronic spatial extent r2 (Bohr^2): 1253.9094
Zero-point vibrational energy (Hartree): 0.135526
Internal energy at 0 K (Hartree): -455.185322
Internal energy at 298.15 K (Hartree): -455.175931
Enthalpy at 298.15 K (Hartree): -455.174987
Free energy at 298.15 K (Hartree): -455.220002
Heat capacity at 298.15 K (cal/mol K): 33.374
Atomization energy at 0 K (kcal/mol): -1664.403616582
Atomization energy at 298.15 K (kcal/mol): -1673.6192137561
Atomization enthalpy at 298.15 K (kcal/mol): -1683.102129764
Atomization free energy at 298.15 K (kcal/mol): -1549.4094547871