Molecule SMILES: CC1(C#N)C2C3CC1N23
Rotational constants A, B, C (GHz): 3.26916, 1.53926, 1.32162
Dipole moment mu (Debye): 4.9805
Isotropic polarizability alpha (Bohr^3): 75.19
HOMO energy (Hartree): -0.2641
LUMO energy (Hartree): 0.0294
HOMO-LUMO gap (Hartree): 0.2936
Electronic spatial extent r2 (Bohr^2): 991.3389
Zero-point vibrational energy (Hartree): 0.137007
Internal energy at 0 K (Hartree): -380.824872
Internal energy at 298.15 K (Hartree): -380.817351
Enthalpy at 298.15 K (Hartree): -380.816407
Free energy at 298.15 K (Hartree): -380.856625
Heat capacity at 298.15 K (cal/mol K): 29.275
Atomization energy at 0 K (kcal/mol): -1711.5697030581
Atomization energy at 298.15 K (kcal/mol): -1721.95999708
Atomization enthalpy at 298.15 K (kcal/mol): -1731.442913088
Atomization free energy at 298.15 K (kcal/mol): -1595.250869764