Molecule SMILES: CC1COC2CNC2=N1
Rotational constants A, B, C (GHz): 3.41046, 1.3837, 1.06372
Dipole moment mu (Debye): 1.1817
Isotropic polarizability alpha (Bohr^3): 77.87
HOMO energy (Hartree): -0.2325
LUMO energy (Hartree): 0.0196
HOMO-LUMO gap (Hartree): 0.2521
Electronic spatial extent r2 (Bohr^2): 1149.288
Zero-point vibrational energy (Hartree): 0.161199
Internal energy at 0 K (Hartree): -419.192177
Internal energy at 298.15 K (Hartree): -419.184209
Enthalpy at 298.15 K (Hartree): -419.183265
Free energy at 298.15 K (Hartree): -419.224579
Heat capacity at 298.15 K (cal/mol K): 30.909
Atomization energy at 0 K (kcal/mol): -1805.0384236261
Atomization energy at 298.15 K (kcal/mol): -1816.924699104
Atomization enthalpy at 298.15 K (kcal/mol): -1827.593607122
Atomization free energy at 298.15 K (kcal/mol): -1675.499858229