Molecule SMILES: CCC(C)C12CN(C1)C2
Rotational constants A, B, C (GHz): 3.20367, 1.03818, 0.92112
Dipole moment mu (Debye): 2.0233
Isotropic polarizability alpha (Bohr^3): 89.03
HOMO energy (Hartree): -0.2223
LUMO energy (Hartree): 0.0724
HOMO-LUMO gap (Hartree): 0.2947
Electronic spatial extent r2 (Bohr^2): 1409.4808
Zero-point vibrational energy (Hartree): 0.217741
Internal energy at 0 K (Hartree): -368.342717
Internal energy at 298.15 K (Hartree): -368.333243
Enthalpy at 298.15 K (Hartree): -368.332299
Free energy at 298.15 K (Hartree): -368.377292
Heat capacity at 298.15 K (cal/mol K): 36.296
Atomization energy at 0 K (kcal/mol): -2184.0984127651
Atomization energy at 298.15 K (kcal/mol): -2199.4836784271
Atomization enthalpy at 298.15 K (kcal/mol): -2213.11756647
Atomization free energy at 298.15 K (kcal/mol): -2023.0601505861