Molecule SMILES: O=CC(CC#N)C1CN1
Rotational constants A, B, C (GHz): 2.47547, 1.0749, 0.81024
Dipole moment mu (Debye): 3.6288
Isotropic polarizability alpha (Bohr^3): 73.72
HOMO energy (Hartree): -0.2604
LUMO energy (Hartree): -0.0472
HOMO-LUMO gap (Hartree): 0.2132
Electronic spatial extent r2 (Bohr^2): 1375.6874
Zero-point vibrational energy (Hartree): 0.134617
Internal energy at 0 K (Hartree): -417.994538
Internal energy at 298.15 K (Hartree): -417.98516
Enthalpy at 298.15 K (Hartree): -417.984216
Free energy at 298.15 K (Hartree): -418.030393
Heat capacity at 298.15 K (cal/mol K): 32.227
Atomization energy at 0 K (kcal/mol): -1681.360792289
Atomization energy at 298.15 K (kcal/mol): -1690.5851745891
Atomization enthalpy at 298.15 K (kcal/mol): -1700.068090597
Atomization free energy at 298.15 K (kcal/mol): -1567.3599772411