Molecule SMILES: CC1(CN1)C1(C)CN1
Rotational constants A, B, C (GHz): 2.95884, 1.78301, 1.6217
Dipole moment mu (Debye): 2.975
Isotropic polarizability alpha (Bohr^3): 74.26
HOMO energy (Hartree): -0.2371
LUMO energy (Hartree): 0.072
HOMO-LUMO gap (Hartree): 0.3091
Electronic spatial extent r2 (Bohr^2): 935.7448
Zero-point vibrational energy (Hartree): 0.176918
Internal energy at 0 K (Hartree): -345.13532
Internal energy at 298.15 K (Hartree): -345.126746
Enthalpy at 298.15 K (Hartree): -345.125802
Free energy at 298.15 K (Hartree): -345.168223
Heat capacity at 298.15 K (cal/mol K): 32.802
Atomization energy at 0 K (kcal/mol): -1809.54142821
Atomization energy at 298.15 K (kcal/mol): -1821.9359859781
Atomization enthalpy at 298.15 K (kcal/mol): -1833.19851751
Atomization free energy at 298.15 K (kcal/mol): -1676.329425127