Molecule SMILES: OC(C1CC1)C(=O)C#N
Rotational constants A, B, C (GHz): 2.15124, 1.46581, 0.92538
Dipole moment mu (Debye): 1.9715
Isotropic polarizability alpha (Bohr^3): 70.94
HOMO energy (Hartree): -0.2881
LUMO energy (Hartree): -0.0997
HOMO-LUMO gap (Hartree): 0.1884
Electronic spatial extent r2 (Bohr^2): 1213.5231
Zero-point vibrational energy (Hartree): 0.122252
Internal energy at 0 K (Hartree): -437.884165
Internal energy at 298.15 K (Hartree): -437.875053
Enthalpy at 298.15 K (Hartree): -437.874108
Free energy at 298.15 K (Hartree): -437.918853
Heat capacity at 298.15 K (cal/mol K): 32.322
Atomization energy at 0 K (kcal/mol): -1624.3716799271
Atomization energy at 298.15 K (kcal/mol): -1632.874426877
Atomization enthalpy at 298.15 K (kcal/mol): -1641.763719371
Atomization free energy at 298.15 K (kcal/mol): -1516.3761260091