Molecule SMILES: CC1(C)CC2CN2C1
Rotational constants A, B, C (GHz): 3.56584, 1.68687, 1.66296
Dipole moment mu (Debye): 1.5412
Isotropic polarizability alpha (Bohr^3): 76.91
HOMO energy (Hartree): -0.2224
LUMO energy (Hartree): 0.0809
HOMO-LUMO gap (Hartree): 0.3032
Electronic spatial extent r2 (Bohr^2): 929.5746
Zero-point vibrational energy (Hartree): 0.189828
Internal energy at 0 K (Hartree): -329.115259
Internal energy at 298.15 K (Hartree): -329.107379
Enthalpy at 298.15 K (Hartree): -329.106435
Free energy at 298.15 K (Hartree): -329.146813
Heat capacity at 298.15 K (cal/mol K): 31.52
Atomization energy at 0 K (kcal/mol): -1945.557141505
Atomization energy at 298.15 K (kcal/mol): -1959.2763707721
Atomization enthalpy at 298.15 K (kcal/mol): -1971.131898309
Atomization free energy at 298.15 K (kcal/mol): -1805.1212548141