Molecule SMILES: Cc1c(c(on1)N)OC
Rotational constants A, B, C (GHz): 1.9462, 1.85617, 1.00857
Dipole moment mu (Debye): 3.2289
Isotropic polarizability alpha (Bohr^3): 72.49
HOMO energy (Hartree): -0.2066
LUMO energy (Hartree): 0.0168
HOMO-LUMO gap (Hartree): 0.2234
Electronic spatial extent r2 (Bohr^2): 1168.1832
Zero-point vibrational energy (Hartree): 0.134633
Internal energy at 0 K (Hartree): -455.130438
Internal energy at 298.15 K (Hartree): -455.120996
Enthalpy at 298.15 K (Hartree): -455.120052
Free energy at 298.15 K (Hartree): -455.164977
Heat capacity at 298.15 K (cal/mol K): 33.474
Atomization energy at 0 K (kcal/mol): -1629.9634126261
Atomization energy at 298.15 K (kcal/mol): -1639.147006841
Atomization enthalpy at 298.15 K (kcal/mol): -1648.6299228491
Atomization free energy at 298.15 K (kcal/mol): -1514.8807720621