Molecule SMILES: CC12NCC1OC2=N
Rotational constants A, B, C (GHz): 3.03102, 2.29531, 1.71339
Dipole moment mu (Debye): 3.4686
Isotropic polarizability alpha (Bohr^3): 65.73
HOMO energy (Hartree): -0.2346
LUMO energy (Hartree): 0.0246
HOMO-LUMO gap (Hartree): 0.2592
Electronic spatial extent r2 (Bohr^2): 811.925
Zero-point vibrational energy (Hartree): 0.131054
Internal energy at 0 K (Hartree): -379.889796
Internal energy at 298.15 K (Hartree): -379.882581
Enthalpy at 298.15 K (Hartree): -379.881637
Free energy at 298.15 K (Hartree): -379.920998
Heat capacity at 298.15 K (cal/mol K): 27.461
Atomization energy at 0 K (kcal/mol): -1519.482295559
Atomization energy at 298.15 K (kcal/mol): -1529.1747995731
Atomization enthalpy at 298.15 K (kcal/mol): -1538.065347085
Atomization free energy at 298.15 K (kcal/mol): -1411.688799539