Molecule SMILES: ON=C1CN2CC1C2
Rotational constants A, B, C (GHz): 4.99749, 1.58246, 1.46314
Dipole moment mu (Debye): 0.9295
Isotropic polarizability alpha (Bohr^3): 68.0
HOMO energy (Hartree): -0.2297
LUMO energy (Hartree): 0.0153
HOMO-LUMO gap (Hartree): 0.245
Electronic spatial extent r2 (Bohr^2): 878.3961
Zero-point vibrational energy (Hartree): 0.132615
Internal energy at 0 K (Hartree): -379.838071
Internal energy at 298.15 K (Hartree): -379.831577
Enthalpy at 298.15 K (Hartree): -379.830633
Free energy at 298.15 K (Hartree): -379.868585
Heat capacity at 298.15 K (cal/mol K): 25.887
Atomization energy at 0 K (kcal/mol): -1487.024392534
Atomization energy at 298.15 K (kcal/mol): -1497.169330537
Atomization enthalpy at 298.15 K (kcal/mol): -1506.059878049
Atomization free energy at 298.15 K (kcal/mol): -1378.799170322