Molecule SMILES: OC1CC11CCN=CO1
Rotational constants A, B, C (GHz): 3.51953, 1.26038, 1.09363
Dipole moment mu (Debye): 2.889
Isotropic polarizability alpha (Bohr^3): 72.91
HOMO energy (Hartree): -0.2395
LUMO energy (Hartree): 0.0282
HOMO-LUMO gap (Hartree): 0.2677
Electronic spatial extent r2 (Bohr^2): 1127.6712
Zero-point vibrational energy (Hartree): 0.148428
Internal energy at 0 K (Hartree): -439.076237
Internal energy at 298.15 K (Hartree): -439.068235
Enthalpy at 298.15 K (Hartree): -439.067291
Free energy at 298.15 K (Hartree): -439.108703
Heat capacity at 298.15 K (cal/mol K): 31.007
Atomization energy at 0 K (kcal/mol): -1744.5559686611
Atomization energy at 298.15 K (kcal/mol): -1755.5323560891
Atomization enthalpy at 298.15 K (kcal/mol): -1765.608268102
Atomization free energy at 298.15 K (kcal/mol): -1621.7951279731