Molecule SMILES: CC1CC2CC12N1CC1
Rotational constants A, B, C (GHz): 2.82378, 1.352, 1.1054
Dipole moment mu (Debye): 0.8607
Isotropic polarizability alpha (Bohr^3): 86.59
HOMO energy (Hartree): -0.2165
LUMO energy (Hartree): 0.0909
HOMO-LUMO gap (Hartree): 0.3074
Electronic spatial extent r2 (Bohr^2): 1207.115
Zero-point vibrational energy (Hartree): 0.194162
Internal energy at 0 K (Hartree): -367.150624
Internal energy at 298.15 K (Hartree): -367.141857
Enthalpy at 298.15 K (Hartree): -367.140913
Free energy at 298.15 K (Hartree): -367.18435
Heat capacity at 298.15 K (cal/mol K): 34.28
Atomization energy at 0 K (kcal/mol): -2063.9009463421
Atomization energy at 298.15 K (kcal/mol): -2077.9527553791
Atomization enthalpy at 298.15 K (kcal/mol): -2090.400651412
Atomization free energy at 298.15 K (kcal/mol): -1915.7008907941