Molecule SMILES: CC12CC(N1)(C#N)C2N
Rotational constants A, B, C (GHz): 3.06896, 1.30964, 1.08653
Dipole moment mu (Debye): 3.7526
Isotropic polarizability alpha (Bohr^3): 79.3
HOMO energy (Hartree): -0.2439
LUMO energy (Hartree): 0.012
HOMO-LUMO gap (Hartree): 0.2559
Electronic spatial extent r2 (Bohr^2): 1145.1299
Zero-point vibrational energy (Hartree): 0.148578
Internal energy at 0 K (Hartree): -398.07861
Internal energy at 298.15 K (Hartree): -398.070114
Enthalpy at 298.15 K (Hartree): -398.06917
Free energy at 298.15 K (Hartree): -398.111328
Heat capacity at 298.15 K (cal/mol K): 32.841
Atomization energy at 0 K (kcal/mol): -1721.8457904421
Atomization energy at 298.15 K (kcal/mol): -1732.512188424
Atomization enthalpy at 298.15 K (kcal/mol): -1742.588100437
Atomization free energy at 298.15 K (kcal/mol): -1599.1389155281