Molecule SMILES: c1cc([nH]c1CCO)N
Rotational constants A, B, C (GHz): 4.33529, 0.78204, 0.69807
Dipole moment mu (Debye): 1.7588
Isotropic polarizability alpha (Bohr^3): 80.42
HOMO energy (Hartree): -0.1794
LUMO energy (Hartree): 0.0526
HOMO-LUMO gap (Hartree): 0.232
Electronic spatial extent r2 (Bohr^2): 1608.5523
Zero-point vibrational energy (Hartree): 0.160176
Internal energy at 0 K (Hartree): -419.234333
Internal energy at 298.15 K (Hartree): -419.224708
Enthalpy at 298.15 K (Hartree): -419.223764
Free energy at 298.15 K (Hartree): -419.26957
Heat capacity at 298.15 K (cal/mol K): 34.89
Atomization energy at 0 K (kcal/mol): -1831.49169303
Atomization energy at 298.15 K (kcal/mol): -1842.3381860951
Atomization enthalpy at 298.15 K (kcal/mol): -1853.007094113
Atomization free energy at 298.15 K (kcal/mol): -1703.732115648