Molecule SMILES: O=CC1(C#N)C2CN1C2
Rotational constants A, B, C (GHz): 2.17022, 2.02583, 1.21974
Dipole moment mu (Debye): 3.2469
Isotropic polarizability alpha (Bohr^3): 70.83
HOMO energy (Hartree): -0.2681
LUMO energy (Hartree): -0.0694
HOMO-LUMO gap (Hartree): 0.1986
Electronic spatial extent r2 (Bohr^2): 990.1655
Zero-point vibrational energy (Hartree): 0.11239
Internal energy at 0 K (Hartree): -416.72989
Internal energy at 298.15 K (Hartree): -416.722259
Enthalpy at 298.15 K (Hartree): -416.721315
Free energy at 298.15 K (Hartree): -416.762335
Heat capacity at 298.15 K (cal/mol K): 28.244
Atomization energy at 0 K (kcal/mol): -1515.6344103711
Atomization energy at 298.15 K (kcal/mol): -1524.177945406
Atomization enthalpy at 298.15 K (kcal/mol): -1532.474869404
Atomization free energy at 298.15 K (kcal/mol): -1412.8647514051