Molecule SMILES: C1CN1C12CC3CC1C23
Rotational constants A, B, C (GHz): 3.9786, 1.30232, 1.22636
Dipole moment mu (Debye): 1.0266
Isotropic polarizability alpha (Bohr^3): 82.98
HOMO energy (Hartree): -0.215
LUMO energy (Hartree): 0.0955
HOMO-LUMO gap (Hartree): 0.3106
Electronic spatial extent r2 (Bohr^2): 1098.0355
Zero-point vibrational energy (Hartree): 0.172312
Internal energy at 0 K (Hartree): -365.921363
Internal energy at 298.15 K (Hartree): -365.914009
Enthalpy at 298.15 K (Hartree): -365.913064
Free energy at 298.15 K (Hartree): -365.953316
Heat capacity at 298.15 K (cal/mol K): 30.045
Atomization energy at 0 K (kcal/mol): -1920.380225407
Atomization energy at 298.15 K (kcal/mol): -1933.5415991731
Atomization enthalpy at 298.15 K (kcal/mol): -1944.802875687
Atomization free energy at 298.15 K (kcal/mol): -1784.438558174