Molecule SMILES: O=C1CCC(OC1)C#N
Rotational constants A, B, C (GHz): 4.39109, 1.01786, 0.86739
Dipole moment mu (Debye): 3.15
Isotropic polarizability alpha (Bohr^3): 69.84
HOMO energy (Hartree): -0.2542
LUMO energy (Hartree): -0.0409
HOMO-LUMO gap (Hartree): 0.2133
Electronic spatial extent r2 (Bohr^2): 1260.5331
Zero-point vibrational energy (Hartree): 0.124551
Internal energy at 0 K (Hartree): -437.913391
Internal energy at 298.15 K (Hartree): -437.90534
Enthalpy at 298.15 K (Hartree): -437.904395
Free energy at 298.15 K (Hartree): -437.946459
Heat capacity at 298.15 K (cal/mol K): 29.584
Atomization energy at 0 K (kcal/mol): -1642.7112579611
Atomization energy at 298.15 K (kcal/mol): -1651.87979196
Atomization enthalpy at 298.15 K (kcal/mol): -1660.769084454
Atomization free energy at 298.15 K (kcal/mol): -1533.6991394631