Molecule SMILES: Cc1c(oc(n1)N)OC
Rotational constants A, B, C (GHz): 2.41117, 1.43662, 0.94338
Dipole moment mu (Debye): 1.8087
Isotropic polarizability alpha (Bohr^3): 73.26
HOMO energy (Hartree): -0.191
LUMO energy (Hartree): 0.0388
HOMO-LUMO gap (Hartree): 0.2298
Electronic spatial extent r2 (Bohr^2): 1239.0199
Zero-point vibrational energy (Hartree): 0.135481
Internal energy at 0 K (Hartree): -455.175605
Internal energy at 298.15 K (Hartree): -455.16636
Enthalpy at 298.15 K (Hartree): -455.165416
Free energy at 298.15 K (Hartree): -455.209777
Heat capacity at 298.15 K (cal/mol K): 33.101
Atomization energy at 0 K (kcal/mol): -1658.3061116291
Atomization energy at 298.15 K (kcal/mol): -1667.613325117
Atomization enthalpy at 298.15 K (kcal/mol): -1677.096241125
Atomization free energy at 298.15 K (kcal/mol): -1542.993175262