Molecule SMILES: O=CC1(CC#N)CN1
Rotational constants A, B, C (GHz): 3.3574, 1.56336, 1.24888
Dipole moment mu (Debye): 4.5515
Isotropic polarizability alpha (Bohr^3): 62.57
HOMO energy (Hartree): -0.2799
LUMO energy (Hartree): -0.0549
HOMO-LUMO gap (Hartree): 0.225
Electronic spatial extent r2 (Bohr^2): 953.3634
Zero-point vibrational energy (Hartree): 0.106484
Internal energy at 0 K (Hartree): -378.717083
Internal energy at 298.15 K (Hartree): -378.709254
Enthalpy at 298.15 K (Hartree): -378.70831
Free energy at 298.15 K (Hartree): -378.749955
Heat capacity at 298.15 K (cal/mol K): 27.317
Atomization energy at 0 K (kcal/mol): -1411.4459535561
Atomization energy at 298.15 K (kcal/mol): -1418.976061556
Atomization enthalpy at 298.15 K (kcal/mol): -1426.680617058
Atomization free energy at 298.15 K (kcal/mol): -1318.0713593381