Molecule SMILES: CCOc1c[nH]cc1N
Rotational constants A, B, C (GHz): 3.19748, 1.09657, 0.86048
Dipole moment mu (Debye): 1.4748
Isotropic polarizability alpha (Bohr^3): 79.26
HOMO energy (Hartree): -0.177
LUMO energy (Hartree): 0.0551
HOMO-LUMO gap (Hartree): 0.2321
Electronic spatial extent r2 (Bohr^2): 1366.482
Zero-point vibrational energy (Hartree): 0.159489
Internal energy at 0 K (Hartree): -419.224696
Internal energy at 298.15 K (Hartree): -419.215074
Enthalpy at 298.15 K (Hartree): -419.21413
Free energy at 298.15 K (Hartree): -419.259688
Heat capacity at 298.15 K (cal/mol K): 35.188
Atomization energy at 0 K (kcal/mol): -1825.444388797
Atomization energy at 298.15 K (kcal/mol): -1836.2927643891
Atomization enthalpy at 298.15 K (kcal/mol): -1846.961672407
Atomization free energy at 298.15 K (kcal/mol): -1697.5310717101