Molecule SMILES: C1C2C=CCC3CC12C3
Rotational constants A, B, C (GHz): 2.40731, 2.09407, 1.41467
Dipole moment mu (Debye): 0.3734
Isotropic polarizability alpha (Bohr^3): 87.71
HOMO energy (Hartree): -0.234
LUMO energy (Hartree): 0.0193
HOMO-LUMO gap (Hartree): 0.2533
Electronic spatial extent r2 (Bohr^2): 991.2455
Zero-point vibrational energy (Hartree): 0.185718
Internal energy at 0 K (Hartree): -349.920628
Internal energy at 298.15 K (Hartree): -349.913543
Enthalpy at 298.15 K (Hartree): -349.912599
Free energy at 298.15 K (Hartree): -349.951516
Heat capacity at 298.15 K (cal/mol K): 30.479
Atomization energy at 0 K (kcal/mol): -2068.5231776361
Atomization energy at 298.15 K (kcal/mol): -2082.7425315761
Atomization enthalpy at 298.15 K (kcal/mol): -2094.597431604
Atomization free energy at 298.15 K (kcal/mol): -1925.5358393511