Molecule SMILES: Cc1c(noc1OC)O
Rotational constants A, B, C (GHz): 3.17864, 1.2828, 0.92455
Dipole moment mu (Debye): 1.511
Isotropic polarizability alpha (Bohr^3): 69.14
HOMO energy (Hartree): -0.2195
LUMO energy (Hartree): 0.0238
HOMO-LUMO gap (Hartree): 0.2432
Electronic spatial extent r2 (Bohr^2): 1219.9027
Zero-point vibrational energy (Hartree): 0.122903
Internal energy at 0 K (Hartree): -475.019249
Internal energy at 298.15 K (Hartree): -475.010096
Enthalpy at 298.15 K (Hartree): -475.009152
Free energy at 298.15 K (Hartree): -475.054041
Heat capacity at 298.15 K (cal/mol K): 31.867
Atomization energy at 0 K (kcal/mol): -1572.4622529201
Atomization energy at 298.15 K (kcal/mol): -1580.9386444921
Atomization enthalpy at 298.15 K (kcal/mol): -1589.828564495
Atomization free energy at 298.15 K (kcal/mol): -1464.2759362661