Molecule SMILES: ON=C1C2CN3CC1C23
Rotational constants A, B, C (GHz): 3.66295, 1.39163, 1.21528
Dipole moment mu (Debye): 0.6331
Isotropic polarizability alpha (Bohr^3): 75.52
HOMO energy (Hartree): -0.2175
LUMO energy (Hartree): 0.0013
HOMO-LUMO gap (Hartree): 0.2188
Electronic spatial extent r2 (Bohr^2): 1033.9439
Zero-point vibrational energy (Hartree): 0.137439
Internal energy at 0 K (Hartree): -417.894067
Internal energy at 298.15 K (Hartree): -417.887014
Enthalpy at 298.15 K (Hartree): -417.886069
Free energy at 298.15 K (Hartree): -417.925515
Heat capacity at 298.15 K (cal/mol K): 28.231
Atomization energy at 0 K (kcal/mol): -1618.31433555
Atomization energy at 298.15 K (kcal/mol): -1628.997676275
Atomization enthalpy at 298.15 K (kcal/mol): -1638.479964774
Atomization free energy at 298.15 K (kcal/mol): -1501.5480883391