Molecule SMILES: ON=C1CN2CC12
Rotational constants A, B, C (GHz): 7.87938, 1.89649, 1.68418
Dipole moment mu (Debye): 0.9303
Isotropic polarizability alpha (Bohr^3): 58.41
HOMO energy (Hartree): -0.2324
LUMO energy (Hartree): 0.002
HOMO-LUMO gap (Hartree): 0.2344
Electronic spatial extent r2 (Bohr^2): 719.4536
Zero-point vibrational energy (Hartree): 0.101956
Internal energy at 0 K (Hartree): -340.537496
Internal energy at 298.15 K (Hartree): -340.531385
Enthalpy at 298.15 K (Hartree): -340.530441
Free energy at 298.15 K (Hartree): -340.567299
Heat capacity at 298.15 K (cal/mol K): 22.984
Atomization energy at 0 K (kcal/mol): -1202.601545721
Atomization energy at 298.15 K (kcal/mol): -1210.32053393
Atomization enthalpy at 298.15 K (kcal/mol): -1217.432720936
Atomization free energy at 298.15 K (kcal/mol): -1116.428244787