Molecule SMILES: ON=C1CC2CC3C2C13
Rotational constants A, B, C (GHz): 3.80721, 1.30085, 1.16661
Dipole moment mu (Debye): 1.2629
Isotropic polarizability alpha (Bohr^3): 79.08
HOMO energy (Hartree): -0.2259
LUMO energy (Hartree): 0.0169
HOMO-LUMO gap (Hartree): 0.2429
Electronic spatial extent r2 (Bohr^2): 1083.3799
Zero-point vibrational energy (Hartree): 0.149454
Internal energy at 0 K (Hartree): -401.89235
Internal energy at 298.15 K (Hartree): -401.885212
Enthalpy at 298.15 K (Hartree): -401.884268
Free energy at 298.15 K (Hartree): -401.923777
Heat capacity at 298.15 K (cal/mol K): 29.246
Atomization energy at 0 K (kcal/mol): -1765.841073941
Atomization energy at 298.15 K (kcal/mol): -1777.360256654
Atomization enthalpy at 298.15 K (kcal/mol): -1787.436168667
Atomization free energy at 298.15 K (kcal/mol): -1642.684275074