Molecule SMILES: O=CC1CC11CN=CO1
Rotational constants A, B, C (GHz): 3.58636, 1.08673, 1.00331
Dipole moment mu (Debye): 2.7136
Isotropic polarizability alpha (Bohr^3): 70.98
HOMO energy (Hartree): -0.2474
LUMO energy (Hartree): -0.0335
HOMO-LUMO gap (Hartree): 0.2139
Electronic spatial extent r2 (Bohr^2): 1189.7296
Zero-point vibrational energy (Hartree): 0.124006
Internal energy at 0 K (Hartree): -437.889423
Internal energy at 298.15 K (Hartree): -437.881589
Enthalpy at 298.15 K (Hartree): -437.880644
Free energy at 298.15 K (Hartree): -437.922583
Heat capacity at 298.15 K (cal/mol K): 28.718
Atomization energy at 0 K (kcal/mol): -1627.6711222491
Atomization energy at 298.15 K (kcal/mol): -1636.9758257011
Atomization enthalpy at 298.15 K (kcal/mol): -1645.865118195
Atomization free energy at 298.15 K (kcal/mol): -1518.716734579