Molecule SMILES: O=CCC1CCN=CO1
Rotational constants A, B, C (GHz): 4.33899, 0.89753, 0.78291
Dipole moment mu (Debye): 1.7668
Isotropic polarizability alpha (Bohr^3): 73.68
HOMO energy (Hartree): -0.2499
LUMO energy (Hartree): -0.0286
HOMO-LUMO gap (Hartree): 0.2213
Electronic spatial extent r2 (Bohr^2): 1416.9454
Zero-point vibrational energy (Hartree): 0.147865
Internal energy at 0 K (Hartree): -439.10895
Internal energy at 298.15 K (Hartree): -439.100393
Enthalpy at 298.15 K (Hartree): -439.099448
Free energy at 298.15 K (Hartree): -439.14347
Heat capacity at 298.15 K (cal/mol K): 30.616
Atomization energy at 0 K (kcal/mol): -1765.0836705781
Atomization energy at 298.15 K (kcal/mol): -1775.7117905111
Atomization enthalpy at 298.15 K (kcal/mol): -1785.787075015
Atomization free energy at 298.15 K (kcal/mol): -1643.6117333761