Molecule SMILES: CCN1C(C)C1C1CN1
Rotational constants A, B, C (GHz): 1.947, 1.34619, 0.92497
Dipole moment mu (Debye): 0.5482
Isotropic polarizability alpha (Bohr^3): 87.29
HOMO energy (Hartree): -0.2136
LUMO energy (Hartree): 0.0779
HOMO-LUMO gap (Hartree): 0.2915
Electronic spatial extent r2 (Bohr^2): 1379.7836
Zero-point vibrational energy (Hartree): 0.205202
Internal energy at 0 K (Hartree): -384.411332
Internal energy at 298.15 K (Hartree): -384.401206
Enthalpy at 298.15 K (Hartree): -384.400262
Free energy at 298.15 K (Hartree): -384.446954
Heat capacity at 298.15 K (cal/mol K): 37.194
Atomization energy at 0 K (kcal/mol): -2078.5507714561
Atomization energy at 298.15 K (kcal/mol): -2092.6377209971
Atomization enthalpy at 298.15 K (kcal/mol): -2105.678613035
Atomization free energy at 298.15 K (kcal/mol): -1924.546885167