Molecule SMILES: C1CC1C12CC1N1CC21
Rotational constants A, B, C (GHz): 3.46278, 1.28457, 1.15655
Dipole moment mu (Debye): 1.6286
Isotropic polarizability alpha (Bohr^3): 82.41
HOMO energy (Hartree): -0.2116
LUMO energy (Hartree): 0.0701
HOMO-LUMO gap (Hartree): 0.2817
Electronic spatial extent r2 (Bohr^2): 1144.1496
Zero-point vibrational energy (Hartree): 0.171557
Internal energy at 0 K (Hartree): -365.904476
Internal energy at 298.15 K (Hartree): -365.896767
Enthalpy at 298.15 K (Hartree): -365.895823
Free energy at 298.15 K (Hartree): -365.936834
Heat capacity at 298.15 K (cal/mol K): 31.256
Atomization energy at 0 K (kcal/mol): -1909.783480924
Atomization energy at 298.15 K (kcal/mol): -1922.7220889951
Atomization enthalpy at 298.15 K (kcal/mol): -1933.983993018
Atomization free energy at 298.15 K (kcal/mol): -1774.0959548361