Molecule SMILES: CC1(C)CC11CN2CC12
Rotational constants A, B, C (GHz): 2.90009, 1.31048, 1.19317
Dipole moment mu (Debye): 1.7352
Isotropic polarizability alpha (Bohr^3): 86.1
HOMO energy (Hartree): -0.2212
LUMO energy (Hartree): 0.0743
HOMO-LUMO gap (Hartree): 0.2955
Electronic spatial extent r2 (Bohr^2): 1176.0246
Zero-point vibrational energy (Hartree): 0.193434
Internal energy at 0 K (Hartree): -367.157023
Internal energy at 298.15 K (Hartree): -367.148045
Enthalpy at 298.15 K (Hartree): -367.147101
Free energy at 298.15 K (Hartree): -367.19013
Heat capacity at 298.15 K (cal/mol K): 35.267
Atomization energy at 0 K (kcal/mol): -2067.916376433
Atomization energy at 298.15 K (kcal/mol): -2081.8357810711
Atomization enthalpy at 298.15 K (kcal/mol): -2094.283677104
Atomization free energy at 298.15 K (kcal/mol): -1919.3278928141