Molecule SMILES: CC1N2CC2CC11CN1
Rotational constants A, B, C (GHz): 2.51496, 1.73355, 1.28086
Dipole moment mu (Debye): 1.181
Isotropic polarizability alpha (Bohr^3): 80.97
HOMO energy (Hartree): -0.2292
LUMO energy (Hartree): 0.0709
HOMO-LUMO gap (Hartree): 0.3002
Electronic spatial extent r2 (Bohr^2): 1060.0888
Zero-point vibrational energy (Hartree): 0.184642
Internal energy at 0 K (Hartree): -383.228732
Internal energy at 298.15 K (Hartree): -383.220767
Enthalpy at 298.15 K (Hartree): -383.219823
Free energy at 298.15 K (Hartree): -383.260758
Heat capacity at 298.15 K (cal/mol K): 32.372
Atomization energy at 0 K (kcal/mol): -1964.31024797
Atomization energy at 298.15 K (kcal/mol): -1977.9761389721
Atomization enthalpy at 298.15 K (kcal/mol): -1989.831039
Atomization free energy at 298.15 K (kcal/mol): -1821.420801089