Molecule SMILES: O=CC1CCC(O1)C#N
Rotational constants A, B, C (GHz): 4.44693, 0.99231, 0.9292
Dipole moment mu (Debye): 2.0826
Isotropic polarizability alpha (Bohr^3): 68.71
HOMO energy (Hartree): -0.2641
LUMO energy (Hartree): -0.0441
HOMO-LUMO gap (Hartree): 0.2199
Electronic spatial extent r2 (Bohr^2): 1233.8604
Zero-point vibrational energy (Hartree): 0.123963
Internal energy at 0 K (Hartree): -437.908387
Internal energy at 298.15 K (Hartree): -437.900026
Enthalpy at 298.15 K (Hartree): -437.899082
Free energy at 298.15 K (Hartree): -437.942578
Heat capacity at 298.15 K (cal/mol K): 29.562
Atomization energy at 0 K (kcal/mol): -1639.5712029251
Atomization energy at 298.15 K (kcal/mol): -1648.5452091341
Atomization enthalpy at 298.15 K (kcal/mol): -1657.435129137
Atomization free energy at 298.15 K (kcal/mol): -1531.2637770341