Molecule SMILES: Cc1ccnn1C2CC2
Rotational constants A, B, C (GHz): 2.9255, 1.41699, 1.03992
Dipole moment mu (Debye): 2.4132
Isotropic polarizability alpha (Bohr^3): 83.51
HOMO energy (Hartree): -0.225
LUMO energy (Hartree): 0.0239
HOMO-LUMO gap (Hartree): 0.2489
Electronic spatial extent r2 (Bohr^2): 1182.5335
Zero-point vibrational energy (Hartree): 0.160862
Internal energy at 0 K (Hartree): -382.083145
Internal energy at 298.15 K (Hartree): -382.074838
Enthalpy at 298.15 K (Hartree): -382.073893
Free energy at 298.15 K (Hartree): -382.116834
Heat capacity at 298.15 K (cal/mol K): 31.27
Atomization energy at 0 K (kcal/mol): -1873.295715101
Atomization energy at 298.15 K (kcal/mol): -1884.969892537
Atomization enthalpy at 298.15 K (kcal/mol): -1895.638173046
Atomization free energy at 298.15 K (kcal/mol): -1744.820777459