Molecule SMILES: O=CC1(C#N)C2CC1N2
Rotational constants A, B, C (GHz): 2.17096, 1.97356, 1.18502
Dipole moment mu (Debye): 2.1844
Isotropic polarizability alpha (Bohr^3): 70.88
HOMO energy (Hartree): -0.2598
LUMO energy (Hartree): -0.0639
HOMO-LUMO gap (Hartree): 0.1958
Electronic spatial extent r2 (Bohr^2): 1003.2187
Zero-point vibrational energy (Hartree): 0.112618
Internal energy at 0 K (Hartree): -416.744054
Internal energy at 298.15 K (Hartree): -416.736402
Enthalpy at 298.15 K (Hartree): -416.735458
Free energy at 298.15 K (Hartree): -416.776487
Heat capacity at 298.15 K (cal/mol K): 28.391
Atomization energy at 0 K (kcal/mol): -1524.522447847
Atomization energy at 298.15 K (kcal/mol): -1533.052805193
Atomization enthalpy at 298.15 K (kcal/mol): -1541.349729191
Atomization free energy at 298.15 K (kcal/mol): -1421.745258773