Molecule SMILES: C1CN1C12CC3C(C1)C23
Rotational constants A, B, C (GHz): 3.87538, 1.35203, 1.26032
Dipole moment mu (Debye): 0.9628
Isotropic polarizability alpha (Bohr^3): 82.5
HOMO energy (Hartree): -0.2219
LUMO energy (Hartree): 0.0879
HOMO-LUMO gap (Hartree): 0.3098
Electronic spatial extent r2 (Bohr^2): 1072.4009
Zero-point vibrational energy (Hartree): 0.172314
Internal energy at 0 K (Hartree): -365.924918
Internal energy at 298.15 K (Hartree): -365.917606
Enthalpy at 298.15 K (Hartree): -365.916662
Free energy at 298.15 K (Hartree): -365.956742
Heat capacity at 298.15 K (cal/mol K): 30.072
Atomization energy at 0 K (kcal/mol): -1922.611019902
Atomization energy at 298.15 K (kcal/mol): -1935.798749046
Atomization enthalpy at 298.15 K (kcal/mol): -1947.060653069
Atomization free energy at 298.15 K (kcal/mol): -1786.588404008