Molecule SMILES: OC1CN2CCCN=C12
Rotational constants A, B, C (GHz): 3.20167, 1.4115, 1.06143
Dipole moment mu (Debye): 2.7612
Isotropic polarizability alpha (Bohr^3): 77.6
HOMO energy (Hartree): -0.221
LUMO energy (Hartree): 0.0228
HOMO-LUMO gap (Hartree): 0.2439
Electronic spatial extent r2 (Bohr^2): 1142.6328
Zero-point vibrational energy (Hartree): 0.16172
Internal energy at 0 K (Hartree): -419.202205
Internal energy at 298.15 K (Hartree): -419.194037
Enthalpy at 298.15 K (Hartree): -419.193093
Free energy at 298.15 K (Hartree): -419.235027
Heat capacity at 298.15 K (cal/mol K): 30.813
Atomization energy at 0 K (kcal/mol): -1811.331083878
Atomization energy at 298.15 K (kcal/mol): -1823.091857556
Atomization enthalpy at 298.15 K (kcal/mol): -1833.760765574
Atomization free energy at 298.15 K (kcal/mol): -1682.056072261