Molecule SMILES: CC1(C)NC1(C)C1CN1
Rotational constants A, B, C (GHz): 2.64641, 1.30668, 1.03031
Dipole moment mu (Debye): 1.5992
Isotropic polarizability alpha (Bohr^3): 85.74
HOMO energy (Hartree): -0.2389
LUMO energy (Hartree): 0.0703
HOMO-LUMO gap (Hartree): 0.3092
Electronic spatial extent r2 (Bohr^2): 1269.9872
Zero-point vibrational energy (Hartree): 0.20437
Internal energy at 0 K (Hartree): -384.425538
Internal energy at 298.15 K (Hartree): -384.415242
Enthalpy at 298.15 K (Hartree): -384.414298
Free energy at 298.15 K (Hartree): -384.460353
Heat capacity at 298.15 K (cal/mol K): 38.723
Atomization energy at 0 K (kcal/mol): -2087.4651643101
Atomization energy at 298.15 K (kcal/mol): -2101.445437321
Atomization enthalpy at 298.15 K (kcal/mol): -2114.486329359
Atomization free energy at 298.15 K (kcal/mol): -1932.954878258