Molecule SMILES: COc1c(c(no1)O)N
Rotational constants A, B, C (GHz): 3.2787, 1.28262, 0.92882
Dipole moment mu (Debye): 2.0869
Isotropic polarizability alpha (Bohr^3): 65.96
HOMO energy (Hartree): -0.1933
LUMO energy (Hartree): 0.0246
HOMO-LUMO gap (Hartree): 0.2179
Electronic spatial extent r2 (Bohr^2): 1192.9089
Zero-point vibrational energy (Hartree): 0.111793
Internal energy at 0 K (Hartree): -491.057902
Internal energy at 298.15 K (Hartree): -491.048751
Enthalpy at 298.15 K (Hartree): -491.047807
Free energy at 298.15 K (Hartree): -491.092835
Heat capacity at 298.15 K (cal/mol K): 31.815
Atomization energy at 0 K (kcal/mol): -1448.1131869531
Atomization energy at 298.15 K (kcal/mol): -1455.70165329
Atomization enthalpy at 298.15 K (kcal/mol): -1463.998577288
Atomization free energy at 298.15 K (kcal/mol): -1346.392723035