Molecule SMILES: Cc1c(c(c[nH]1)OC)N
Rotational constants A, B, C (GHz): 3.16972, 1.2168, 0.89242
Dipole moment mu (Debye): 2.0965
Isotropic polarizability alpha (Bohr^3): 80.73
HOMO energy (Hartree): -0.1799
LUMO energy (Hartree): 0.0553
HOMO-LUMO gap (Hartree): 0.2352
Electronic spatial extent r2 (Bohr^2): 1312.5662
Zero-point vibrational energy (Hartree): 0.15888
Internal energy at 0 K (Hartree): -419.228124
Internal energy at 298.15 K (Hartree): -419.218045
Enthalpy at 298.15 K (Hartree): -419.217101
Free energy at 298.15 K (Hartree): -419.263029
Heat capacity at 298.15 K (cal/mol K): 36.059
Atomization energy at 0 K (kcal/mol): -1827.595489649
Atomization energy at 298.15 K (kcal/mol): -1838.157093628
Atomization enthalpy at 298.15 K (kcal/mol): -1848.826001646
Atomization free energy at 298.15 K (kcal/mol): -1699.627579279