Molecule SMILES: C1CN1C12CC1CC2
Rotational constants A, B, C (GHz): 4.20143, 1.7083, 1.50893
Dipole moment mu (Debye): 1.1991
Isotropic polarizability alpha (Bohr^3): 75.52
HOMO energy (Hartree): -0.2107
LUMO energy (Hartree): 0.09
HOMO-LUMO gap (Hartree): 0.3006
Electronic spatial extent r2 (Bohr^2): 913.9779
Zero-point vibrational energy (Hartree): 0.166379
Internal energy at 0 K (Hartree): -327.861878
Internal energy at 298.15 K (Hartree): -327.854665
Enthalpy at 298.15 K (Hartree): -327.853721
Free energy at 298.15 K (Hartree): -327.893208
Heat capacity at 298.15 K (cal/mol K): 28.524
Atomization energy at 0 K (kcal/mol): -1786.90090349
Atomization energy at 298.15 K (kcal/mol): -1799.261575772
Atomization enthalpy at 298.15 K (kcal/mol): -1809.931111299
Atomization free energy at 298.15 K (kcal/mol): -1659.695416555