Molecule SMILES: CCOc1cc[nH]c1N
Rotational constants A, B, C (GHz): 3.1925, 1.05879, 0.80652
Dipole moment mu (Debye): 0.134
Isotropic polarizability alpha (Bohr^3): 79.73
HOMO energy (Hartree): -0.1766
LUMO energy (Hartree): 0.0544
HOMO-LUMO gap (Hartree): 0.231
Electronic spatial extent r2 (Bohr^2): 1425.7277
Zero-point vibrational energy (Hartree): 0.159596
Internal energy at 0 K (Hartree): -419.228757
Internal energy at 298.15 K (Hartree): -419.219101
Enthalpy at 298.15 K (Hartree): -419.218157
Free energy at 298.15 K (Hartree): -419.264149
Heat capacity at 298.15 K (cal/mol K): 34.779
Atomization energy at 0 K (kcal/mol): -1827.992702846
Atomization energy at 298.15 K (kcal/mol): -1838.819743132
Atomization enthalpy at 298.15 K (kcal/mol): -1849.48865115
Atomization free energy at 298.15 K (kcal/mol): -1700.3303893591