Molecule SMILES: CC1(CN1)C1CC2CN12
Rotational constants A, B, C (GHz): 3.02145, 1.38066, 1.22389
Dipole moment mu (Debye): 1.5246
Isotropic polarizability alpha (Bohr^3): 81.3
HOMO energy (Hartree): -0.2244
LUMO energy (Hartree): 0.0765
HOMO-LUMO gap (Hartree): 0.3009
Electronic spatial extent r2 (Bohr^2): 1121.0293
Zero-point vibrational energy (Hartree): 0.183585
Internal energy at 0 K (Hartree): -383.19742
Internal energy at 298.15 K (Hartree): -383.189007
Enthalpy at 298.15 K (Hartree): -383.188062
Free energy at 298.15 K (Hartree): -383.230247
Heat capacity at 298.15 K (cal/mol K): 33.103
Atomization energy at 0 K (kcal/mol): -1944.6616861621
Atomization energy at 298.15 K (kcal/mol): -1958.0464531321
Atomization enthalpy at 298.15 K (kcal/mol): -1969.900725651
Atomization free energy at 298.15 K (kcal/mol): -1802.2748739901