Molecule SMILES: CC1CC(N1)(C#N)C#N
Rotational constants A, B, C (GHz): 2.47585, 1.40446, 1.04568
Dipole moment mu (Debye): 4.9361
Isotropic polarizability alpha (Bohr^3): 73.96
HOMO energy (Hartree): -0.2748
LUMO energy (Hartree): -0.0272
HOMO-LUMO gap (Hartree): 0.2477
Electronic spatial extent r2 (Bohr^2): 1151.6248
Zero-point vibrational energy (Hartree): 0.124128
Internal energy at 0 K (Hartree): -396.926351
Internal energy at 298.15 K (Hartree): -396.917609
Enthalpy at 298.15 K (Hartree): -396.916665
Free energy at 298.15 K (Hartree): -396.959877
Heat capacity at 298.15 K (cal/mol K): 31.809
Atomization energy at 0 K (kcal/mol): -1626.644517525
Atomization energy at 298.15 K (kcal/mol): -1635.3794428051
Atomization enthalpy at 298.15 K (kcal/mol): -1644.269362808
Atomization free energy at 298.15 K (kcal/mol): -1517.815631655