Molecule SMILES: OC12CC1N=C1NCC21
Rotational constants A, B, C (GHz): 3.14369, 1.63328, 1.29549
Dipole moment mu (Debye): 1.8636
Isotropic polarizability alpha (Bohr^3): 72.66
HOMO energy (Hartree): -0.2135
LUMO energy (Hartree): 0.0135
HOMO-LUMO gap (Hartree): 0.227
Electronic spatial extent r2 (Bohr^2): 980.2289
Zero-point vibrational energy (Hartree): 0.137729
Internal energy at 0 K (Hartree): -417.955737
Internal energy at 298.15 K (Hartree): -417.948615
Enthalpy at 298.15 K (Hartree): -417.947671
Free energy at 298.15 K (Hartree): -417.986844
Heat capacity at 298.15 K (cal/mol K): 29.15
Atomization energy at 0 K (kcal/mol): -1657.01281558
Atomization energy at 298.15 K (kcal/mol): -1667.652858184
Atomization enthalpy at 298.15 K (kcal/mol): -1677.135774192
Atomization free energy at 298.15 K (kcal/mol): -1540.0325878001