Molecule SMILES: Cc1c([nH]nc1O)OC
Rotational constants A, B, C (GHz): 2.97817, 1.30873, 0.9579
Dipole moment mu (Debye): 2.1813
Isotropic polarizability alpha (Bohr^3): 71.49
HOMO energy (Hartree): -0.2132
LUMO energy (Hartree): 0.0382
HOMO-LUMO gap (Hartree): 0.2514
Electronic spatial extent r2 (Bohr^2): 1207.1287
Zero-point vibrational energy (Hartree): 0.135412
Internal energy at 0 K (Hartree): -455.158691
Internal energy at 298.15 K (Hartree): -455.149212
Enthalpy at 298.15 K (Hartree): -455.148268
Free energy at 298.15 K (Hartree): -455.193713
Heat capacity at 298.15 K (cal/mol K): 33.372
Atomization energy at 0 K (kcal/mol): -1647.6924244031
Atomization energy at 298.15 K (kcal/mol): -1656.852800785
Atomization enthalpy at 298.15 K (kcal/mol): -1666.335716793
Atomization free energy at 298.15 K (kcal/mol): -1532.9128706861