Molecule SMILES: Cc1c(cc([nH]1)OC)N
Rotational constants A, B, C (GHz): 3.30051, 1.09461, 0.83179
Dipole moment mu (Debye): 1.261
Isotropic polarizability alpha (Bohr^3): 81.65
HOMO energy (Hartree): -0.1569
LUMO energy (Hartree): 0.0698
HOMO-LUMO gap (Hartree): 0.2267
Electronic spatial extent r2 (Bohr^2): 1391.0135
Zero-point vibrational energy (Hartree): 0.158769
Internal energy at 0 K (Hartree): -419.23094
Internal energy at 298.15 K (Hartree): -419.220879
Enthalpy at 298.15 K (Hartree): -419.219935
Free energy at 298.15 K (Hartree): -419.26578
Heat capacity at 298.15 K (cal/mol K): 36.163
Atomization energy at 0 K (kcal/mol): -1829.362554993
Atomization energy at 298.15 K (kcal/mol): -1839.935454134
Atomization enthalpy at 298.15 K (kcal/mol): -1850.604362152
Atomization free energy at 298.15 K (kcal/mol): -1701.353856538