Molecule SMILES: OCC1CC11CN=CO1
Rotational constants A, B, C (GHz): 2.88626, 1.21761, 1.05662
Dipole moment mu (Debye): 1.5761
Isotropic polarizability alpha (Bohr^3): 72.1
HOMO energy (Hartree): -0.2416
LUMO energy (Hartree): 0.0155
HOMO-LUMO gap (Hartree): 0.2571
Electronic spatial extent r2 (Bohr^2): 1182.8032
Zero-point vibrational energy (Hartree): 0.147978
Internal energy at 0 K (Hartree): -439.073937
Internal energy at 298.15 K (Hartree): -439.065533
Enthalpy at 298.15 K (Hartree): -439.064589
Free energy at 298.15 K (Hartree): -439.107603
Heat capacity at 298.15 K (cal/mol K): 31.168
Atomization energy at 0 K (kcal/mol): -1743.1126979611
Atomization energy at 298.15 K (kcal/mol): -1753.8368267711
Atomization enthalpy at 298.15 K (kcal/mol): -1763.912738784
Atomization free energy at 298.15 K (kcal/mol): -1621.104868073