Molecule SMILES: O=CC1=CNCC11CN1
Rotational constants A, B, C (GHz): 2.48769, 1.72556, 1.10945
Dipole moment mu (Debye): 5.2311
Isotropic polarizability alpha (Bohr^3): 79.98
HOMO energy (Hartree): -0.2042
LUMO energy (Hartree): -0.0361
HOMO-LUMO gap (Hartree): 0.1681
Electronic spatial extent r2 (Bohr^2): 1068.4024
Zero-point vibrational energy (Hartree): 0.137693
Internal energy at 0 K (Hartree): -418.006714
Internal energy at 298.15 K (Hartree): -417.998744
Enthalpy at 298.15 K (Hartree): -417.9978
Free energy at 298.15 K (Hartree): -418.039368
Heat capacity at 298.15 K (cal/mol K): 30.068
Atomization energy at 0 K (kcal/mol): -1689.001341873
Atomization energy at 298.15 K (kcal/mol): -1699.109256845
Atomization enthalpy at 298.15 K (kcal/mol): -1708.592172853
Atomization free energy at 298.15 K (kcal/mol): -1572.991870516