Molecule SMILES: Cc1ncc(o1)N(C)C
Rotational constants A, B, C (GHz): 3.82654, 1.10965, 0.88705
Dipole moment mu (Debye): 2.5999
Isotropic polarizability alpha (Bohr^3): 81.62
HOMO energy (Hartree): -0.1869
LUMO energy (Hartree): 0.0256
HOMO-LUMO gap (Hartree): 0.2125
Electronic spatial extent r2 (Bohr^2): 1338.2025
Zero-point vibrational energy (Hartree): 0.158756
Internal energy at 0 K (Hartree): -419.239625
Internal energy at 298.15 K (Hartree): -419.230192
Enthalpy at 298.15 K (Hartree): -419.229248
Free energy at 298.15 K (Hartree): -419.274077
Heat capacity at 298.15 K (cal/mol K): 33.731
Atomization energy at 0 K (kcal/mol): -1834.812470658
Atomization energy at 298.15 K (kcal/mol): -1845.779445451
Atomization enthalpy at 298.15 K (kcal/mol): -1856.448353469
Atomization free energy at 298.15 K (kcal/mol): -1706.560298711