Molecule SMILES: Cc1c(c([nH]n1)O)OC
Rotational constants A, B, C (GHz): 1.97689, 1.83049, 1.00357
Dipole moment mu (Debye): 2.2323
Isotropic polarizability alpha (Bohr^3): 71.35
HOMO energy (Hartree): -0.2061
LUMO energy (Hartree): 0.0413
HOMO-LUMO gap (Hartree): 0.2474
Electronic spatial extent r2 (Bohr^2): 1164.8065
Zero-point vibrational energy (Hartree): 0.135255
Internal energy at 0 K (Hartree): -455.150527
Internal energy at 298.15 K (Hartree): -455.141108
Enthalpy at 298.15 K (Hartree): -455.140163
Free energy at 298.15 K (Hartree): -455.184979
Heat capacity at 298.15 K (cal/mol K): 33.433
Atomization energy at 0 K (kcal/mol): -1642.5694409271
Atomization energy at 298.15 K (kcal/mol): -1651.767467849
Atomization enthalpy at 298.15 K (kcal/mol): -1661.249756348
Atomization free energy at 298.15 K (kcal/mol): -1527.4322070801