Molecule SMILES: Cc1c[nH]c(c1N)OC
Rotational constants A, B, C (GHz): 2.96639, 1.26601, 0.94781
Dipole moment mu (Debye): 1.1312
Isotropic polarizability alpha (Bohr^3): 80.17
HOMO energy (Hartree): -0.1685
LUMO energy (Hartree): 0.0584
HOMO-LUMO gap (Hartree): 0.2269
Electronic spatial extent r2 (Bohr^2): 1271.297
Zero-point vibrational energy (Hartree): 0.158692
Internal energy at 0 K (Hartree): -419.226546
Internal energy at 298.15 K (Hartree): -419.216451
Enthalpy at 298.15 K (Hartree): -419.215507
Free energy at 298.15 K (Hartree): -419.261676
Heat capacity at 298.15 K (cal/mol K): 36.107
Atomization energy at 0 K (kcal/mol): -1826.605280447
Atomization energy at 298.15 K (kcal/mol): -1837.1568442821
Atomization enthalpy at 298.15 K (kcal/mol): -1847.8257523
Atomization free energy at 298.15 K (kcal/mol): -1698.778559602