Molecule SMILES: CC1NC1(C)C1CN1
Rotational constants A, B, C (GHz): 3.80745, 1.45694, 1.2526
Dipole moment mu (Debye): 1.6084
Isotropic polarizability alpha (Bohr^3): 75.01
HOMO energy (Hartree): -0.2411
LUMO energy (Hartree): 0.0645
HOMO-LUMO gap (Hartree): 0.3056
Electronic spatial extent r2 (Bohr^2): 1054.1962
Zero-point vibrational energy (Hartree): 0.176939
Internal energy at 0 K (Hartree): -345.135742
Internal energy at 298.15 K (Hartree): -345.126996
Enthalpy at 298.15 K (Hartree): -345.126052
Free energy at 298.15 K (Hartree): -345.168849
Heat capacity at 298.15 K (cal/mol K): 32.698
Atomization energy at 0 K (kcal/mol): -1809.806237008
Atomization energy at 298.15 K (kcal/mol): -1822.0928632281
Atomization enthalpy at 298.15 K (kcal/mol): -1833.35539476
Atomization free energy at 298.15 K (kcal/mol): -1676.722245761