Molecule SMILES: C1CC23NC2CN2C1C32
Rotational constants A, B, C (GHz): 2.58663, 2.26486, 1.636
Dipole moment mu (Debye): 0.9689
Isotropic polarizability alpha (Bohr^3): 76.82
HOMO energy (Hartree): -0.2215
LUMO energy (Hartree): 0.0808
HOMO-LUMO gap (Hartree): 0.3022
Electronic spatial extent r2 (Bohr^2): 883.1764
Zero-point vibrational energy (Hartree): 0.163604
Internal energy at 0 K (Hartree): -382.011324
Internal energy at 298.15 K (Hartree): -382.004971
Enthalpy at 298.15 K (Hartree): -382.004027
Free energy at 298.15 K (Hartree): -382.041566
Heat capacity at 298.15 K (cal/mol K): 27.485
Atomization energy at 0 K (kcal/mol): -1828.227391212
Atomization energy at 298.15 K (kcal/mol): -1841.1277212341
Atomization enthalpy at 298.15 K (kcal/mol): -1851.796629252
Atomization free energy at 298.15 K (kcal/mol): -1697.589430047