Molecule SMILES: CC(C1CC1)N1CC1
Rotational constants A, B, C (GHz): 3.40142, 1.51033, 1.13872
Dipole moment mu (Debye): 0.8995
Isotropic polarizability alpha (Bohr^3): 78.98
HOMO energy (Hartree): -0.2296
LUMO energy (Hartree): 0.0851
HOMO-LUMO gap (Hartree): 0.3146
Electronic spatial extent r2 (Bohr^2): 1108.337
Zero-point vibrational energy (Hartree): 0.188304
Internal energy at 0 K (Hartree): -329.083666
Internal energy at 298.15 K (Hartree): -329.075087
Enthalpy at 298.15 K (Hartree): -329.074143
Free energy at 298.15 K (Hartree): -329.116712
Heat capacity at 298.15 K (cal/mol K): 32.51
Atomization energy at 0 K (kcal/mol): -1925.732249668
Atomization energy at 298.15 K (kcal/mol): -1939.0128501441
Atomization enthalpy at 298.15 K (kcal/mol): -1950.868377681
Atomization free energy at 298.15 K (kcal/mol): -1786.2326064051