Molecule SMILES: CC(C)C12CN1C1CC21
Rotational constants A, B, C (GHz): 2.9183, 1.27622, 1.23806
Dipole moment mu (Debye): 1.4617
Isotropic polarizability alpha (Bohr^3): 84.86
HOMO energy (Hartree): -0.2159
LUMO energy (Hartree): 0.0737
HOMO-LUMO gap (Hartree): 0.2896
Electronic spatial extent r2 (Bohr^2): 1178.3606
Zero-point vibrational energy (Hartree): 0.193404
Internal energy at 0 K (Hartree): -367.132708
Internal energy at 298.15 K (Hartree): -367.123803
Enthalpy at 298.15 K (Hartree): -367.122859
Free energy at 298.15 K (Hartree): -367.166053
Heat capacity at 298.15 K (cal/mol K): 35.167
Atomization energy at 0 K (kcal/mol): -2052.658495098
Atomization energy at 298.15 K (kcal/mol): -2066.6237078931
Atomization enthalpy at 298.15 K (kcal/mol): -2079.071603926
Atomization free energy at 298.15 K (kcal/mol): -1904.219358621