Molecule SMILES: N=C1OCCN2CC12
Rotational constants A, B, C (GHz): 3.23363, 2.40125, 1.53526
Dipole moment mu (Debye): 2.615
Isotropic polarizability alpha (Bohr^3): 66.33
HOMO energy (Hartree): -0.2393
LUMO energy (Hartree): 0.0124
HOMO-LUMO gap (Hartree): 0.2517
Electronic spatial extent r2 (Bohr^2): 818.8143
Zero-point vibrational energy (Hartree): 0.132949
Internal energy at 0 K (Hartree): -379.900674
Internal energy at 298.15 K (Hartree): -379.894013
Enthalpy at 298.15 K (Hartree): -379.893069
Free energy at 298.15 K (Hartree): -379.931904
Heat capacity at 298.15 K (cal/mol K): 25.558
Atomization energy at 0 K (kcal/mol): -1526.308338461
Atomization energy at 298.15 K (kcal/mol): -1536.348482461
Atomization enthalpy at 298.15 K (kcal/mol): -1545.239029973
Atomization free energy at 298.15 K (kcal/mol): -1418.532412693