Molecule SMILES: CCOc1ccc(o1)N
Rotational constants A, B, C (GHz): 4.1363, 0.92881, 0.76893
Dipole moment mu (Debye): 2.2332
Isotropic polarizability alpha (Bohr^3): 77.14
HOMO energy (Hartree): -0.1848
LUMO energy (Hartree): 0.0393
HOMO-LUMO gap (Hartree): 0.2242
Electronic spatial extent r2 (Bohr^2): 1480.6523
Zero-point vibrational energy (Hartree): 0.146808
Internal energy at 0 K (Hartree): -439.105432
Internal energy at 298.15 K (Hartree): -439.096059
Enthalpy at 298.15 K (Hartree): -439.095114
Free energy at 298.15 K (Hartree): -439.14171
Heat capacity at 298.15 K (cal/mol K): 33.434
Atomization energy at 0 K (kcal/mol): -1762.8760939161
Atomization energy at 298.15 K (kcal/mol): -1772.9921665051
Atomization enthalpy at 298.15 K (kcal/mol): -1783.067451009
Atomization free energy at 298.15 K (kcal/mol): -1642.5073175361