Molecule SMILES: O=C1CC(C#N)C11CC1
Rotational constants A, B, C (GHz): 2.54844, 1.44382, 1.06459
Dipole moment mu (Debye): 2.6067
Isotropic polarizability alpha (Bohr^3): 74.9
HOMO energy (Hartree): -0.2594
LUMO energy (Hartree): -0.0393
HOMO-LUMO gap (Hartree): 0.22
Electronic spatial extent r2 (Bohr^2): 1116.42
Zero-point vibrational energy (Hartree): 0.123592
Internal energy at 0 K (Hartree): -400.760586
Internal energy at 298.15 K (Hartree): -400.752361
Enthalpy at 298.15 K (Hartree): -400.751417
Free energy at 298.15 K (Hartree): -400.793926
Heat capacity at 298.15 K (cal/mol K): 30.265
Atomization energy at 0 K (kcal/mol): -1683.500597979
Atomization energy at 298.15 K (kcal/mol): -1692.5605729211
Atomization enthalpy at 298.15 K (kcal/mol): -1701.450492924
Atomization free energy at 298.15 K (kcal/mol): -1574.915185601