Molecule SMILES: CCOc1cncnc1
Rotational constants A, B, C (GHz): 5.15807, 0.9363, 0.80043
Dipole moment mu (Debye): 3.4755
Isotropic polarizability alpha (Bohr^3): 78.44
HOMO energy (Hartree): -0.2441
LUMO energy (Hartree): -0.0372
HOMO-LUMO gap (Hartree): 0.2069
Electronic spatial extent r2 (Bohr^2): 1405.5586
Zero-point vibrational energy (Hartree): 0.137595
Internal energy at 0 K (Hartree): -418.054682
Internal energy at 298.15 K (Hartree): -418.046642
Enthalpy at 298.15 K (Hartree): -418.045698
Free energy at 298.15 K (Hartree): -418.087921
Heat capacity at 298.15 K (cal/mol K): 29.333
Atomization energy at 0 K (kcal/mol): -1719.1016935851
Atomization energy at 298.15 K (kcal/mol): -1729.165682927
Atomization enthalpy at 298.15 K (kcal/mol): -1738.648598935
Atomization free energy at 298.15 K (kcal/mol): -1603.459314993