Molecule SMILES: OC1CC2(CC2)C1C#N
Rotational constants A, B, C (GHz): 2.40375, 1.48488, 1.06635
Dipole moment mu (Debye): 3.7048
Isotropic polarizability alpha (Bohr^3): 76.26
HOMO energy (Hartree): -0.2771
LUMO energy (Hartree): 0.021
HOMO-LUMO gap (Hartree): 0.2981
Electronic spatial extent r2 (Bohr^2): 1148.2482
Zero-point vibrational energy (Hartree): 0.14741
Internal energy at 0 K (Hartree): -401.936167
Internal energy at 298.15 K (Hartree): -401.927613
Enthalpy at 298.15 K (Hartree): -401.926669
Free energy at 298.15 K (Hartree): -401.969523
Heat capacity at 298.15 K (cal/mol K): 32.438
Atomization energy at 0 K (kcal/mol): -1793.3366357941
Atomization energy at 298.15 K (kcal/mol): -1803.9672657631
Atomization enthalpy at 298.15 K (kcal/mol): -1814.043177776
Atomization free energy at 298.15 K (kcal/mol): -1671.3903017881