Molecule SMILES: CC12C3C4C3N1CC24
Rotational constants A, B, C (GHz): 3.51735, 2.71637, 2.25578
Dipole moment mu (Debye): 1.5017
Isotropic polarizability alpha (Bohr^3): 70.28
HOMO energy (Hartree): -0.2148
LUMO energy (Hartree): 0.0874
HOMO-LUMO gap (Hartree): 0.3022
Electronic spatial extent r2 (Bohr^2): 705.8737
Zero-point vibrational energy (Hartree): 0.14365
Internal energy at 0 K (Hartree): -326.637319
Internal energy at 298.15 K (Hartree): -326.631285
Enthalpy at 298.15 K (Hartree): -326.630341
Free energy at 298.15 K (Hartree): -326.666941
Heat capacity at 298.15 K (cal/mol K): 25.227
Atomization energy at 0 K (kcal/mol): -1646.330729873
Atomization energy at 298.15 K (kcal/mol): -1657.6541297781
Atomization enthalpy at 298.15 K (kcal/mol): -1667.137673295
Atomization free energy at 298.15 K (kcal/mol): -1531.4244193381