Molecule SMILES: Cc1c(onn1)OC
Rotational constants A, B, C (GHz): 3.45145, 1.94036, 1.26179
Dipole moment mu (Debye): 3.8842
Isotropic polarizability alpha (Bohr^3): 61.89
HOMO energy (Hartree): -0.2325
LUMO energy (Hartree): -0.021
HOMO-LUMO gap (Hartree): 0.2116
Electronic spatial extent r2 (Bohr^2): 922.233
Zero-point vibrational energy (Hartree): 0.105215
Internal energy at 0 K (Hartree): -415.835384
Internal energy at 298.15 K (Hartree): -415.827275
Enthalpy at 298.15 K (Hartree): -415.826331
Free energy at 298.15 K (Hartree): -415.868529
Heat capacity at 298.15 K (cal/mol K): 27.497
Atomization energy at 0 K (kcal/mol): -1349.005043002
Atomization energy at 298.15 K (kcal/mol): -1356.358820973
Atomization enthalpy at 298.15 K (kcal/mol): -1364.063376475
Atomization free energy at 298.15 K (kcal/mol): -1255.545735069