Molecule SMILES: CC(C)C12CN3CC1C23
Rotational constants A, B, C (GHz): 3.3379, 1.24618, 1.14871
Dipole moment mu (Debye): 1.8489
Isotropic polarizability alpha (Bohr^3): 84.9
HOMO energy (Hartree): -0.2188
LUMO energy (Hartree): 0.0789
HOMO-LUMO gap (Hartree): 0.2976
Electronic spatial extent r2 (Bohr^2): 1196.0699
Zero-point vibrational energy (Hartree): 0.194505
Internal energy at 0 K (Hartree): -367.141849
Internal energy at 298.15 K (Hartree): -367.133254
Enthalpy at 298.15 K (Hartree): -367.13231
Free energy at 298.15 K (Hartree): -367.174985
Heat capacity at 298.15 K (cal/mol K): 33.848
Atomization energy at 0 K (kcal/mol): -2058.394554867
Atomization energy at 298.15 K (kcal/mol): -2072.5542954521
Atomization enthalpy at 298.15 K (kcal/mol): -2085.002191485
Atomization free energy at 298.15 K (kcal/mol): -1909.8242690091