Molecule SMILES: OC1CC(C#N)C2CC12
Rotational constants A, B, C (GHz): 3.24076, 1.19572, 1.01598
Dipole moment mu (Debye): 4.1959
Isotropic polarizability alpha (Bohr^3): 75.39
HOMO energy (Hartree): -0.2743
LUMO energy (Hartree): 0.034
HOMO-LUMO gap (Hartree): 0.3083
Electronic spatial extent r2 (Bohr^2): 1179.3391
Zero-point vibrational energy (Hartree): 0.149302
Internal energy at 0 K (Hartree): -401.96043
Internal energy at 298.15 K (Hartree): -401.952355
Enthalpy at 298.15 K (Hartree): -401.95141
Free energy at 298.15 K (Hartree): -401.993143
Heat capacity at 298.15 K (cal/mol K): 31.094
Atomization energy at 0 K (kcal/mol): -1808.561886661
Atomization energy at 298.15 K (kcal/mol): -1819.493093441
Atomization enthalpy at 298.15 K (kcal/mol): -1829.568377945
Atomization free energy at 298.15 K (kcal/mol): -1686.212064368