Molecule SMILES: CCOc1cc([nH]c1)N
Rotational constants A, B, C (GHz): 6.22595, 0.77394, 0.69603
Dipole moment mu (Debye): 1.6612
Isotropic polarizability alpha (Bohr^3): 80.6
HOMO energy (Hartree): -0.1726
LUMO energy (Hartree): 0.0586
HOMO-LUMO gap (Hartree): 0.2312
Electronic spatial extent r2 (Bohr^2): 1625.7912
Zero-point vibrational energy (Hartree): 0.159498
Internal energy at 0 K (Hartree): -419.230104
Internal energy at 298.15 K (Hartree): -419.220508
Enthalpy at 298.15 K (Hartree): -419.219564
Free energy at 298.15 K (Hartree): -419.264774
Heat capacity at 298.15 K (cal/mol K): 35.08
Atomization energy at 0 K (kcal/mol): -1828.837957469
Atomization energy at 298.15 K (kcal/mol): -1839.702648295
Atomization enthalpy at 298.15 K (kcal/mol): -1850.371556313
Atomization free energy at 298.15 K (kcal/mol): -1700.7225824841