Molecule SMILES: CCOc1ccncn1
Rotational constants A, B, C (GHz): 5.26357, 0.95675, 0.81785
Dipole moment mu (Debye): 2.2053
Isotropic polarizability alpha (Bohr^3): 78.29
HOMO energy (Hartree): -0.2534
LUMO energy (Hartree): -0.025
HOMO-LUMO gap (Hartree): 0.2284
Electronic spatial extent r2 (Bohr^2): 1383.8242
Zero-point vibrational energy (Hartree): 0.137911
Internal energy at 0 K (Hartree): -418.072077
Internal energy at 298.15 K (Hartree): -418.064067
Enthalpy at 298.15 K (Hartree): -418.063123
Free energy at 298.15 K (Hartree): -418.105321
Heat capacity at 298.15 K (cal/mol K): 29.187
Atomization energy at 0 K (kcal/mol): -1730.01721264
Atomization energy at 298.15 K (kcal/mol): -1740.100027252
Atomization enthalpy at 298.15 K (kcal/mol): -1749.58294326
Atomization free energy at 298.15 K (kcal/mol): -1614.3779715931