Molecule SMILES: C1CC2(C1)C1C3CN1C23
Rotational constants A, B, C (GHz): 4.73429, 1.27415, 1.17667
Dipole moment mu (Debye): 1.6252
Isotropic polarizability alpha (Bohr^3): 83.5
HOMO energy (Hartree): -0.2264
LUMO energy (Hartree): 0.0813
HOMO-LUMO gap (Hartree): 0.3077
Electronic spatial extent r2 (Bohr^2): 1109.711
Zero-point vibrational energy (Hartree): 0.172368
Internal energy at 0 K (Hartree): -365.897479
Internal energy at 298.15 K (Hartree): -365.890342
Enthalpy at 298.15 K (Hartree): -365.889398
Free energy at 298.15 K (Hartree): -365.929019
Heat capacity at 298.15 K (cal/mol K): 29.189
Atomization energy at 0 K (kcal/mol): -1905.392800451
Atomization energy at 298.15 K (kcal/mol): -1918.6903436701
Atomization enthalpy at 298.15 K (kcal/mol): -1929.952247693
Atomization free energy at 298.15 K (kcal/mol): -1769.1919720011