Molecule SMILES: O=CC12NC1CN1CC21
Rotational constants A, B, C (GHz): 3.6539, 1.38024, 1.22375
Dipole moment mu (Debye): 0.8331
Isotropic polarizability alpha (Bohr^3): 72.95
HOMO energy (Hartree): -0.2356
LUMO energy (Hartree): -0.0425
HOMO-LUMO gap (Hartree): 0.193
Electronic spatial extent r2 (Bohr^2): 1031.4198
Zero-point vibrational energy (Hartree): 0.137568
Internal energy at 0 K (Hartree): -417.966998
Internal energy at 298.15 K (Hartree): -417.959825
Enthalpy at 298.15 K (Hartree): -417.958881
Free energy at 298.15 K (Hartree): -417.998491
Heat capacity at 298.15 K (cal/mol K): 28.278
Atomization energy at 0 K (kcal/mol): -1664.079194429
Atomization energy at 298.15 K (kcal/mol): -1674.687234074
Atomization enthalpy at 298.15 K (kcal/mol): -1684.170150082
Atomization free energy at 298.15 K (kcal/mol): -1547.341185123