Molecule SMILES: O=CN1C2CN3CC1C23
Rotational constants A, B, C (GHz): 3.48401, 1.50708, 1.34732
Dipole moment mu (Debye): 2.9645
Isotropic polarizability alpha (Bohr^3): 73.02
HOMO energy (Hartree): -0.2216
LUMO energy (Hartree): 0.0124
HOMO-LUMO gap (Hartree): 0.234
Electronic spatial extent r2 (Bohr^2): 972.973
Zero-point vibrational energy (Hartree): 0.138043
Internal energy at 0 K (Hartree): -417.955278
Internal energy at 298.15 K (Hartree): -417.948431
Enthalpy at 298.15 K (Hartree): -417.947487
Free energy at 298.15 K (Hartree): -417.986907
Heat capacity at 298.15 K (cal/mol K): 26.759
Atomization energy at 0 K (kcal/mol): -1656.724788949
Atomization energy at 298.15 K (kcal/mol): -1667.537396528
Atomization enthalpy at 298.15 K (kcal/mol): -1677.020312536
Atomization free energy at 298.15 K (kcal/mol): -1540.072120867