Molecule SMILES: CCOc1c(cc[nH]1)N
Rotational constants A, B, C (GHz): 2.69152, 1.32862, 0.99587
Dipole moment mu (Debye): 1.2891
Isotropic polarizability alpha (Bohr^3): 79.11
HOMO energy (Hartree): -0.1691
LUMO energy (Hartree): 0.0549
HOMO-LUMO gap (Hartree): 0.224
Electronic spatial extent r2 (Bohr^2): 1232.1327
Zero-point vibrational energy (Hartree): 0.159614
Internal energy at 0 K (Hartree): -419.226008
Internal energy at 298.15 K (Hartree): -419.216544
Enthalpy at 298.15 K (Hartree): -419.2156
Free energy at 298.15 K (Hartree): -419.260704
Heat capacity at 298.15 K (cal/mol K): 34.969
Atomization energy at 0 K (kcal/mol): -1826.267680605
Atomization energy at 298.15 K (kcal/mol): -1837.215202619
Atomization enthalpy at 298.15 K (kcal/mol): -1847.884110637
Atomization free energy at 298.15 K (kcal/mol): -1698.168620854