Molecule SMILES: O=CC1CN2C(C#N)C12
Rotational constants A, B, C (GHz): 2.15428, 1.90708, 1.32106
Dipole moment mu (Debye): 4.12
Isotropic polarizability alpha (Bohr^3): 69.01
HOMO energy (Hartree): -0.2568
LUMO energy (Hartree): -0.038
HOMO-LUMO gap (Hartree): 0.2188
Electronic spatial extent r2 (Bohr^2): 971.1309
Zero-point vibrational energy (Hartree): 0.112222
Internal energy at 0 K (Hartree): -416.769799
Internal energy at 298.15 K (Hartree): -416.76192
Enthalpy at 298.15 K (Hartree): -416.760976
Free energy at 298.15 K (Hartree): -416.802756
Heat capacity at 298.15 K (cal/mol K): 28.391
Atomization energy at 0 K (kcal/mol): -1540.677667052
Atomization energy at 298.15 K (kcal/mol): -1549.065579855
Atomization enthalpy at 298.15 K (kcal/mol): -1557.362503853
Atomization free energy at 298.15 K (kcal/mol): -1438.229292694