Molecule SMILES: CCOc1cnc[nH]1
Rotational constants A, B, C (GHz): 7.37226, 1.14474, 1.00337
Dipole moment mu (Debye): 3.4119
Isotropic polarizability alpha (Bohr^3): 67.27
HOMO energy (Hartree): -0.1983
LUMO energy (Hartree): 0.0462
HOMO-LUMO gap (Hartree): 0.2445
Electronic spatial extent r2 (Bohr^2): 1145.5952
Zero-point vibrational energy (Hartree): 0.131826
Internal energy at 0 K (Hartree): -379.95146
Internal energy at 298.15 K (Hartree): -379.943779
Enthalpy at 298.15 K (Hartree): -379.942835
Free energy at 298.15 K (Hartree): -379.984002
Heat capacity at 298.15 K (cal/mol K): 27.698
Atomization energy at 0 K (kcal/mol): -1558.1770105351
Atomization energy at 298.15 K (kcal/mol): -1567.577095355
Atomization enthalpy at 298.15 K (kcal/mol): -1576.467642867
Atomization free energy at 298.15 K (kcal/mol): -1451.224376575