Molecule SMILES: ON=C1C2CC3C2CC13
Rotational constants A, B, C (GHz): 3.27017, 1.50741, 1.29401
Dipole moment mu (Debye): 1.2305
Isotropic polarizability alpha (Bohr^3): 79.3
HOMO energy (Hartree): -0.2356
LUMO energy (Hartree): 0.0213
HOMO-LUMO gap (Hartree): 0.2569
Electronic spatial extent r2 (Bohr^2): 1016.1908
Zero-point vibrational energy (Hartree): 0.149768
Internal energy at 0 K (Hartree): -401.870638
Internal energy at 298.15 K (Hartree): -401.863711
Enthalpy at 298.15 K (Hartree): -401.862767
Free energy at 298.15 K (Hartree): -401.90179
Heat capacity at 298.15 K (cal/mol K): 28.663
Atomization energy at 0 K (kcal/mol): -1752.216598533
Atomization energy at 298.15 K (kcal/mol): -1763.8681856451
Atomization enthalpy at 298.15 K (kcal/mol): -1773.944097658
Atomization free energy at 298.15 K (kcal/mol): -1628.887234691