Molecule SMILES: Cc1c(nc([nH]1)OC)O
Rotational constants A, B, C (GHz): 3.35596, 1.1551, 0.86869
Dipole moment mu (Debye): 1.8699
Isotropic polarizability alpha (Bohr^3): 73.16
HOMO energy (Hartree): -0.175
LUMO energy (Hartree): 0.0564
HOMO-LUMO gap (Hartree): 0.2314
Electronic spatial extent r2 (Bohr^2): 1309.2395
Zero-point vibrational energy (Hartree): 0.135549
Internal energy at 0 K (Hartree): -455.18694
Internal energy at 298.15 K (Hartree): -455.177519
Enthalpy at 298.15 K (Hartree): -455.176575
Free energy at 298.15 K (Hartree): -455.221117
Heat capacity at 298.15 K (cal/mol K): 33.542
Atomization energy at 0 K (kcal/mol): -1665.418926144
Atomization energy at 298.15 K (kcal/mol): -1674.615698048
Atomization enthalpy at 298.15 K (kcal/mol): -1684.098614056
Atomization free energy at 298.15 K (kcal/mol): -1550.109127322