Molecule SMILES: CC1C(C2CN2C)N1C
Rotational constants A, B, C (GHz): 2.67566, 1.12366, 0.94231
Dipole moment mu (Debye): 0.2716
Isotropic polarizability alpha (Bohr^3): 87.52
HOMO energy (Hartree): -0.2058
LUMO energy (Hartree): 0.0814
HOMO-LUMO gap (Hartree): 0.2872
Electronic spatial extent r2 (Bohr^2): 1378.4198
Zero-point vibrational energy (Hartree): 0.204138
Internal energy at 0 K (Hartree): -384.400548
Internal energy at 298.15 K (Hartree): -384.390205
Enthalpy at 298.15 K (Hartree): -384.389261
Free energy at 298.15 K (Hartree): -384.436289
Heat capacity at 298.15 K (cal/mol K): 37.854
Atomization energy at 0 K (kcal/mol): -2071.7837144
Atomization energy at 298.15 K (kcal/mol): -2085.734494488
Atomization enthalpy at 298.15 K (kcal/mol): -2098.775386526
Atomization free energy at 298.15 K (kcal/mol): -1917.8545016821