Molecule SMILES: O=CCC(C#N)C1CC1
Rotational constants A, B, C (GHz): 2.24742, 1.06296, 0.76791
Dipole moment mu (Debye): 3.7477
Isotropic polarizability alpha (Bohr^3): 77.22
HOMO energy (Hartree): -0.2617
LUMO energy (Hartree): -0.0367
HOMO-LUMO gap (Hartree): 0.2249
Electronic spatial extent r2 (Bohr^2): 1456.8437
Zero-point vibrational energy (Hartree): 0.145911
Internal energy at 0 K (Hartree): -401.956464
Internal energy at 298.15 K (Hartree): -401.946984
Enthalpy at 298.15 K (Hartree): -401.94604
Free energy at 298.15 K (Hartree): -401.992197
Heat capacity at 298.15 K (cal/mol K): 33.147
Atomization energy at 0 K (kcal/mol): -1806.073185967
Atomization energy at 298.15 K (kcal/mol): -1816.1227426021
Atomization enthalpy at 298.15 K (kcal/mol): -1826.198654615
Atomization free energy at 298.15 K (kcal/mol): -1685.618440854