Molecule SMILES: OC1CC2(CN2)C2NC12
Rotational constants A, B, C (GHz): 3.19575, 1.35673, 1.13166
Dipole moment mu (Debye): 1.3951
Isotropic polarizability alpha (Bohr^3): 74.69
HOMO energy (Hartree): -0.2401
LUMO energy (Hartree): 0.0703
HOMO-LUMO gap (Hartree): 0.3104
Electronic spatial extent r2 (Bohr^2): 1111.0405
Zero-point vibrational energy (Hartree): 0.161836
Internal energy at 0 K (Hartree): -419.159622
Internal energy at 298.15 K (Hartree): -419.15194
Enthalpy at 298.15 K (Hartree): -419.150996
Free energy at 298.15 K (Hartree): -419.191661
Heat capacity at 298.15 K (cal/mol K): 30.988
Atomization energy at 0 K (kcal/mol): -1784.6098681311
Atomization energy at 298.15 K (kcal/mol): -1796.6756111831
Atomization enthalpy at 298.15 K (kcal/mol): -1807.344519201
Atomization free energy at 298.15 K (kcal/mol): -1654.843516967