Molecule SMILES: O=CC1=NCC2(CC2)N1
Rotational constants A, B, C (GHz): 3.69977, 1.13871, 0.94747
Dipole moment mu (Debye): 2.6215
Isotropic polarizability alpha (Bohr^3): 76.41
HOMO energy (Hartree): -0.2223
LUMO energy (Hartree): -0.0683
HOMO-LUMO gap (Hartree): 0.1539
Electronic spatial extent r2 (Bohr^2): 1229.2745
Zero-point vibrational energy (Hartree): 0.136352
Internal energy at 0 K (Hartree): -418.012306
Internal energy at 298.15 K (Hartree): -418.004303
Enthalpy at 298.15 K (Hartree): -418.003359
Free energy at 298.15 K (Hartree): -418.045131
Heat capacity at 298.15 K (cal/mol K): 30.23
Atomization energy at 0 K (kcal/mol): -1692.5103722011
Atomization energy at 298.15 K (kcal/mol): -1702.5975793761
Atomization enthalpy at 298.15 K (kcal/mol): -1712.080495384
Atomization free energy at 298.15 K (kcal/mol): -1576.608204883