Molecule SMILES: Cc1c(cno1)OC
Rotational constants A, B, C (GHz): 3.38202, 1.87606, 1.22534
Dipole moment mu (Debye): 3.1902
Isotropic polarizability alpha (Bohr^3): 64.82
HOMO energy (Hartree): -0.2195
LUMO energy (Hartree): -0.0068
HOMO-LUMO gap (Hartree): 0.2127
Electronic spatial extent r2 (Bohr^2): 954.8287
Zero-point vibrational energy (Hartree): 0.118113
Internal energy at 0 K (Hartree): -399.784153
Internal energy at 298.15 K (Hartree): -399.77626
Enthalpy at 298.15 K (Hartree): -399.775315
Free energy at 298.15 K (Hartree): -399.817085
Heat capacity at 298.15 K (cal/mol K): 27.475
Atomization energy at 0 K (kcal/mol): -1465.4613007671
Atomization energy at 298.15 K (kcal/mol): -1473.8398009351
Atomization enthalpy at 298.15 K (kcal/mol): -1482.136724933
Atomization free energy at 298.15 K (kcal/mol): -1365.4909594501