Molecule SMILES: CCCOc1c[nH]cn1
Rotational constants A, B, C (GHz): 6.33795, 0.72421, 0.65789
Dipole moment mu (Debye): 2.4147
Isotropic polarizability alpha (Bohr^3): 79.22
HOMO energy (Hartree): -0.1933
LUMO energy (Hartree): 0.0342
HOMO-LUMO gap (Hartree): 0.2275
Electronic spatial extent r2 (Bohr^2): 1708.3559
Zero-point vibrational energy (Hartree): 0.160129
Internal energy at 0 K (Hartree): -419.24394
Internal energy at 298.15 K (Hartree): -419.234858
Enthalpy at 298.15 K (Hartree): -419.233914
Free energy at 298.15 K (Hartree): -419.27894
Heat capacity at 298.15 K (cal/mol K): 32.693
Atomization energy at 0 K (kcal/mol): -1837.5201719931
Atomization energy at 298.15 K (kcal/mol): -1848.707402445
Atomization enthalpy at 298.15 K (kcal/mol): -1859.376310463
Atomization free energy at 298.15 K (kcal/mol): -1709.611874978