Molecule SMILES: O=C1CCC2CN2C1
Rotational constants A, B, C (GHz): 4.01819, 1.84125, 1.38696
Dipole moment mu (Debye): 3.211
Isotropic polarizability alpha (Bohr^3): 67.77
HOMO energy (Hartree): -0.2324
LUMO energy (Hartree): -0.0164
HOMO-LUMO gap (Hartree): 0.2161
Electronic spatial extent r2 (Bohr^2): 888.0346
Zero-point vibrational energy (Hartree): 0.143685
Internal energy at 0 K (Hartree): -363.85933
Internal energy at 298.15 K (Hartree): -363.852512
Enthalpy at 298.15 K (Hartree): -363.851568
Free energy at 298.15 K (Hartree): -363.890424
Heat capacity at 298.15 K (cal/mol K): 26.688
Atomization energy at 0 K (kcal/mol): -1648.9687777091
Atomization energy at 298.15 K (kcal/mol): -1659.7995830491
Atomization enthalpy at 298.15 K (kcal/mol): -1669.283126566
Atomization free energy at 298.15 K (kcal/mol): -1534.73013675