Molecule SMILES: OC1CN2CC3NC3C12
Rotational constants A, B, C (GHz): 2.76286, 1.84458, 1.42021
Dipole moment mu (Debye): 2.9834
Isotropic polarizability alpha (Bohr^3): 73.79
HOMO energy (Hartree): -0.2105
LUMO energy (Hartree): 0.0671
HOMO-LUMO gap (Hartree): 0.2776
Electronic spatial extent r2 (Bohr^2): 956.5323
Zero-point vibrational energy (Hartree): 0.162975
Internal energy at 0 K (Hartree): -419.160885
Internal energy at 298.15 K (Hartree): -419.153906
Enthalpy at 298.15 K (Hartree): -419.152962
Free energy at 298.15 K (Hartree): -419.192099
Heat capacity at 298.15 K (cal/mol K): 28.884
Atomization energy at 0 K (kcal/mol): -1785.402411998
Atomization energy at 298.15 K (kcal/mol): -1797.909293877
Atomization enthalpy at 298.15 K (kcal/mol): -1808.578201895
Atomization free energy at 298.15 K (kcal/mol): -1655.118365909