Molecule SMILES: C1CC2C3NC3C3C1N23
Rotational constants A, B, C (GHz): 2.74752, 2.10362, 1.78611
Dipole moment mu (Debye): 1.9173
Isotropic polarizability alpha (Bohr^3): 75.98
HOMO energy (Hartree): -0.2155
LUMO energy (Hartree): 0.0663
HOMO-LUMO gap (Hartree): 0.2818
Electronic spatial extent r2 (Bohr^2): 865.3199
Zero-point vibrational energy (Hartree): 0.164488
Internal energy at 0 K (Hartree): -382.026872
Internal energy at 298.15 K (Hartree): -382.020712
Enthalpy at 298.15 K (Hartree): -382.019767
Free energy at 298.15 K (Hartree): -382.056997
Heat capacity at 298.15 K (cal/mol K): 26.821
Atomization energy at 0 K (kcal/mol): -1837.9839011441
Atomization energy at 298.15 K (kcal/mol): -1851.0053404031
Atomization enthalpy at 298.15 K (kcal/mol): -1861.673620912
Atomization free energy at 298.15 K (kcal/mol): -1707.2725214261