Molecule SMILES: OC1CCC1(C=O)C#N
Rotational constants A, B, C (GHz): 2.17465, 1.44959, 1.31713
Dipole moment mu (Debye): 3.4457
Isotropic polarizability alpha (Bohr^3): 69.96
HOMO energy (Hartree): -0.2763
LUMO energy (Hartree): -0.0649
HOMO-LUMO gap (Hartree): 0.2115
Electronic spatial extent r2 (Bohr^2): 1057.8561
Zero-point vibrational energy (Hartree): 0.123425
Internal energy at 0 K (Hartree): -437.893964
Internal energy at 298.15 K (Hartree): -437.885419
Enthalpy at 298.15 K (Hartree): -437.884475
Free energy at 298.15 K (Hartree): -437.927198
Heat capacity at 298.15 K (cal/mol K): 31.342
Atomization energy at 0 K (kcal/mol): -1630.5206406181
Atomization energy at 298.15 K (kcal/mol): -1639.3791851711
Atomization enthalpy at 298.15 K (kcal/mol): -1648.269105174
Atomization free energy at 298.15 K (kcal/mol): -1521.6126886141