Molecule SMILES: ON=C1CN2CCCC12
Rotational constants A, B, C (GHz): 3.51052, 1.17569, 1.04479
Dipole moment mu (Debye): 1.2186
Isotropic polarizability alpha (Bohr^3): 78.96
HOMO energy (Hartree): -0.22
LUMO energy (Hartree): 0.0029
HOMO-LUMO gap (Hartree): 0.2229
Electronic spatial extent r2 (Bohr^2): 1194.9469
Zero-point vibrational energy (Hartree): 0.160756
Internal energy at 0 K (Hartree): -419.150005
Internal energy at 298.15 K (Hartree): -419.142035
Enthalpy at 298.15 K (Hartree): -419.141091
Free energy at 298.15 K (Hartree): -419.182734
Heat capacity at 298.15 K (cal/mol K): 30.989
Atomization energy at 0 K (kcal/mol): -1778.575114078
Atomization energy at 298.15 K (kcal/mol): -1790.4601345381
Atomization enthalpy at 298.15 K (kcal/mol): -1801.129042556
Atomization free energy at 298.15 K (kcal/mol): -1649.241744124