Molecule SMILES: CC(C)C1CC1C#N
Rotational constants A, B, C (GHz): 3.01296, 1.49751, 1.18385
Dipole moment mu (Debye): 4.0911
Isotropic polarizability alpha (Bohr^3): 76.04
HOMO energy (Hartree): -0.285
LUMO energy (Hartree): 0.0312
HOMO-LUMO gap (Hartree): 0.3162
Electronic spatial extent r2 (Bohr^2): 1081.5661
Zero-point vibrational energy (Hartree): 0.164736
Internal energy at 0 K (Hartree): -327.942557
Internal energy at 298.15 K (Hartree): -327.933707
Enthalpy at 298.15 K (Hartree): -327.932763
Free energy at 298.15 K (Hartree): -327.975959
Heat capacity at 298.15 K (cal/mol K): 32.466
Atomization energy at 0 K (kcal/mol): -1837.5277021011
Atomization energy at 298.15 K (kcal/mol): -1848.8611421501
Atomization enthalpy at 298.15 K (kcal/mol): -1859.530677677
Atomization free energy at 298.15 K (kcal/mol): -1711.622413814