Molecule SMILES: CN1CC2C1=NCC2=O
Rotational constants A, B, C (GHz): 3.41995, 1.36052, 1.08006
Dipole moment mu (Debye): 2.504
Isotropic polarizability alpha (Bohr^3): 75.38
HOMO energy (Hartree): -0.2328
LUMO energy (Hartree): -0.0299
HOMO-LUMO gap (Hartree): 0.2028
Electronic spatial extent r2 (Bohr^2): 1114.7389
Zero-point vibrational energy (Hartree): 0.136531
Internal energy at 0 K (Hartree): -417.995901
Internal energy at 298.15 K (Hartree): -417.987941
Enthalpy at 298.15 K (Hartree): -417.986997
Free energy at 298.15 K (Hartree): -418.028643
Heat capacity at 298.15 K (cal/mol K): 29.539
Atomization energy at 0 K (kcal/mol): -1682.216087056
Atomization energy at 298.15 K (kcal/mol): -1692.330277118
Atomization enthalpy at 298.15 K (kcal/mol): -1701.813193126
Atomization free energy at 298.15 K (kcal/mol): -1566.261836491