Molecule SMILES: OC1CC11CC2(CN2)C1
Rotational constants A, B, C (GHz): 4.06426, 0.97958, 0.91743
Dipole moment mu (Debye): 2.24
Isotropic polarizability alpha (Bohr^3): 80.62
HOMO energy (Hartree): -0.2359
LUMO energy (Hartree): 0.0738
HOMO-LUMO gap (Hartree): 0.3098
Electronic spatial extent r2 (Bohr^2): 1335.0111
Zero-point vibrational energy (Hartree): 0.170384
Internal energy at 0 K (Hartree): -403.085291
Internal energy at 298.15 K (Hartree): -403.076615
Enthalpy at 298.15 K (Hartree): -403.075671
Free energy at 298.15 K (Hartree): -403.11928
Heat capacity at 298.15 K (cal/mol K): 33.693
Atomization energy at 0 K (kcal/mol): -1886.5706679961
Atomization energy at 298.15 K (kcal/mol): -1898.9018473551
Atomization enthalpy at 298.15 K (kcal/mol): -1910.163751378
Atomization free energy at 298.15 K (kcal/mol): -1751.6505854151