Molecule SMILES: CC(C)CC12CN(C1)C2
Rotational constants A, B, C (GHz): 3.5069, 0.94186, 0.87078
Dipole moment mu (Debye): 1.9925
Isotropic polarizability alpha (Bohr^3): 89.48
HOMO energy (Hartree): -0.2237
LUMO energy (Hartree): 0.0715
HOMO-LUMO gap (Hartree): 0.2952
Electronic spatial extent r2 (Bohr^2): 1475.2136
Zero-point vibrational energy (Hartree): 0.217614
Internal energy at 0 K (Hartree): -368.342667
Internal energy at 298.15 K (Hartree): -368.333261
Enthalpy at 298.15 K (Hartree): -368.332316
Free energy at 298.15 K (Hartree): -368.377559
Heat capacity at 298.15 K (cal/mol K): 36.207
Atomization energy at 0 K (kcal/mol): -2184.0670373151
Atomization energy at 298.15 K (kcal/mol): -2199.4949735891
Atomization enthalpy at 298.15 K (kcal/mol): -2213.128234123
Atomization free energy at 298.15 K (kcal/mol): -2023.2276954891