Molecule SMILES: ON=C1C2CC2C2CC12
Rotational constants A, B, C (GHz): 2.9747, 1.48588, 1.13811
Dipole moment mu (Debye): 1.1132
Isotropic polarizability alpha (Bohr^3): 79.4
HOMO energy (Hartree): -0.2293
LUMO energy (Hartree): 0.0057
HOMO-LUMO gap (Hartree): 0.2351
Electronic spatial extent r2 (Bohr^2): 1085.8474
Zero-point vibrational energy (Hartree): 0.149155
Internal energy at 0 K (Hartree): -401.886856
Internal energy at 298.15 K (Hartree): -401.879458
Enthalpy at 298.15 K (Hartree): -401.878513
Free energy at 298.15 K (Hartree): -401.91847
Heat capacity at 298.15 K (cal/mol K): 30.221
Atomization energy at 0 K (kcal/mol): -1762.393539495
Atomization energy at 298.15 K (kcal/mol): -1773.749569868
Atomization enthalpy at 298.15 K (kcal/mol): -1783.824854372
Atomization free energy at 298.15 K (kcal/mol): -1639.354084811