Molecule SMILES: O=CCC1CC1CC#N
Rotational constants A, B, C (GHz): 5.59317, 0.62401, 0.59727
Dipole moment mu (Debye): 1.4248
Isotropic polarizability alpha (Bohr^3): 78.11
HOMO energy (Hartree): -0.259
LUMO energy (Hartree): -0.0327
HOMO-LUMO gap (Hartree): 0.2263
Electronic spatial extent r2 (Bohr^2): 1781.6688
Zero-point vibrational energy (Hartree): 0.146082
Internal energy at 0 K (Hartree): -401.957656
Internal energy at 298.15 K (Hartree): -401.948167
Enthalpy at 298.15 K (Hartree): -401.947223
Free energy at 298.15 K (Hartree): -401.993692
Heat capacity at 298.15 K (cal/mol K): 32.97
Atomization energy at 0 K (kcal/mol): -1806.8211766951
Atomization energy at 298.15 K (kcal/mol): -1816.8650857491
Atomization enthalpy at 298.15 K (kcal/mol): -1826.940997762
Atomization free energy at 298.15 K (kcal/mol): -1686.5565668091