Molecule SMILES: ON=C1CCCC11CN1
Rotational constants A, B, C (GHz): 2.2631, 1.59667, 1.03698
Dipole moment mu (Debye): 1.4375
Isotropic polarizability alpha (Bohr^3): 79.26
HOMO energy (Hartree): -0.2263
LUMO energy (Hartree): -0.0007
HOMO-LUMO gap (Hartree): 0.2256
Electronic spatial extent r2 (Bohr^2): 1168.5205
Zero-point vibrational energy (Hartree): 0.160564
Internal energy at 0 K (Hartree): -419.160594
Internal energy at 298.15 K (Hartree): -419.152264
Enthalpy at 298.15 K (Hartree): -419.151319
Free energy at 298.15 K (Hartree): -419.193517
Heat capacity at 298.15 K (cal/mol K): 32.246
Atomization energy at 0 K (kcal/mol): -1785.219806879
Atomization energy at 298.15 K (kcal/mol): -1796.8789240991
Atomization enthalpy at 298.15 K (kcal/mol): -1807.547204608
Atomization free energy at 298.15 K (kcal/mol): -1656.008173671