Molecule SMILES: CC12C3CC1N1CC3C21
Rotational constants A, B, C (GHz): 3.02907, 1.87602, 1.72543
Dipole moment mu (Debye): 1.6605
Isotropic polarizability alpha (Bohr^3): 81.2
HOMO energy (Hartree): -0.2023
LUMO energy (Hartree): 0.0789
HOMO-LUMO gap (Hartree): 0.2811
Electronic spatial extent r2 (Bohr^2): 911.6225
Zero-point vibrational energy (Hartree): 0.173475
Internal energy at 0 K (Hartree): -365.930364
Internal energy at 298.15 K (Hartree): -365.923669
Enthalpy at 298.15 K (Hartree): -365.922725
Free energy at 298.15 K (Hartree): -365.960881
Heat capacity at 298.15 K (cal/mol K): 28.738
Atomization energy at 0 K (kcal/mol): -1926.028433916
Atomization energy at 298.15 K (kcal/mol): -1939.6033361131
Atomization enthalpy at 298.15 K (kcal/mol): -1950.865240136
Atomization free energy at 298.15 K (kcal/mol): -1789.185663759