Molecule SMILES: CC12C3C4C(CC14)CN23
Rotational constants A, B, C (GHz): 2.93065, 1.88134, 1.6404
Dipole moment mu (Debye): 1.2677
Isotropic polarizability alpha (Bohr^3): 81.27
HOMO energy (Hartree): -0.2278
LUMO energy (Hartree): 0.0844
HOMO-LUMO gap (Hartree): 0.3122
Electronic spatial extent r2 (Bohr^2): 931.2717
Zero-point vibrational energy (Hartree): 0.173652
Internal energy at 0 K (Hartree): -365.968546
Internal energy at 298.15 K (Hartree): -365.961724
Enthalpy at 298.15 K (Hartree): -365.96078
Free energy at 298.15 K (Hartree): -365.999241
Heat capacity at 298.15 K (cal/mol K): 28.991
Atomization energy at 0 K (kcal/mol): -1949.9879825541
Atomization energy at 298.15 K (kcal/mol): -1963.4831911081
Atomization enthalpy at 298.15 K (kcal/mol): -1974.745095131
Atomization free energy at 298.15 K (kcal/mol): -1813.2569089991