Molecule SMILES: CC1(C)C2CC3CN2C13
Rotational constants A, B, C (GHz): 3.07149, 1.66552, 1.41025
Dipole moment mu (Debye): 1.4906
Isotropic polarizability alpha (Bohr^3): 85.14
HOMO energy (Hartree): -0.2225
LUMO energy (Hartree): 0.0873
HOMO-LUMO gap (Hartree): 0.3098
Electronic spatial extent r2 (Bohr^2): 1029.7079
Zero-point vibrational energy (Hartree): 0.196206
Internal energy at 0 K (Hartree): -367.165491
Internal energy at 298.15 K (Hartree): -367.157785
Enthalpy at 298.15 K (Hartree): -367.156841
Free energy at 298.15 K (Hartree): -367.196958
Heat capacity at 298.15 K (cal/mol K): 32.308
Atomization energy at 0 K (kcal/mol): -2073.230122645
Atomization energy at 298.15 K (kcal/mol): -2087.9477187311
Atomization enthalpy at 298.15 K (kcal/mol): -2100.395614764
Atomization free energy at 298.15 K (kcal/mol): -1923.6125242661