Molecule SMILES: C1CN1C1CC11CCC1
Rotational constants A, B, C (GHz): 3.66575, 1.07427, 0.98249
Dipole moment mu (Debye): 0.929
Isotropic polarizability alpha (Bohr^3): 87.28
HOMO energy (Hartree): -0.2147
LUMO energy (Hartree): 0.094
HOMO-LUMO gap (Hartree): 0.3087
Electronic spatial extent r2 (Bohr^2): 1314.2581
Zero-point vibrational energy (Hartree): 0.194433
Internal energy at 0 K (Hartree): -367.147681
Internal energy at 298.15 K (Hartree): -367.138906
Enthalpy at 298.15 K (Hartree): -367.137962
Free energy at 298.15 K (Hartree): -367.181856
Heat capacity at 298.15 K (cal/mol K): 33.712
Atomization energy at 0 K (kcal/mol): -2062.054187355
Atomization energy at 298.15 K (kcal/mol): -2076.1009763201
Atomization enthalpy at 298.15 K (kcal/mol): -2088.548872353
Atomization free energy at 298.15 K (kcal/mol): -1914.135883348