Molecule SMILES: CCOC1CNC1=NC
Rotational constants A, B, C (GHz): 2.46926, 1.05673, 0.79008
Dipole moment mu (Debye): 1.7137
Isotropic polarizability alpha (Bohr^3): 83.41
HOMO energy (Hartree): -0.2237
LUMO energy (Hartree): 0.027
HOMO-LUMO gap (Hartree): 0.2507
Electronic spatial extent r2 (Bohr^2): 1519.9891
Zero-point vibrational energy (Hartree): 0.180986
Internal energy at 0 K (Hartree): -420.386987
Internal energy at 298.15 K (Hartree): -420.376573
Enthalpy at 298.15 K (Hartree): -420.375629
Free energy at 298.15 K (Hartree): -420.423681
Heat capacity at 298.15 K (cal/mol K): 36.223
Atomization energy at 0 K (kcal/mol): -1926.940832002
Atomization energy at 298.15 K (kcal/mol): -1939.069325954
Atomization enthalpy at 298.15 K (kcal/mol): -1950.924225982
Atomization free energy at 298.15 K (kcal/mol): -1786.7245734611