Molecule SMILES: CCCC12CC1CC=C2
Rotational constants A, B, C (GHz): 3.96576, 0.91226, 0.83511
Dipole moment mu (Debye): 0.1485
Isotropic polarizability alpha (Bohr^3): 91.41
HOMO energy (Hartree): -0.2227
LUMO energy (Hartree): 0.025
HOMO-LUMO gap (Hartree): 0.2477
Electronic spatial extent r2 (Bohr^2): 1507.6557
Zero-point vibrational energy (Hartree): 0.206462
Internal energy at 0 K (Hartree): -351.163606
Internal energy at 298.15 K (Hartree): -351.154554
Enthalpy at 298.15 K (Hartree): -351.15361
Free energy at 298.15 K (Hartree): -351.19754
Heat capacity at 298.15 K (cal/mol K): 35.176
Atomization energy at 0 K (kcal/mol): -2220.6514395241
Atomization energy at 298.15 K (kcal/mol): -2235.4135887491
Atomization enthalpy at 298.15 K (kcal/mol): -2248.454480787
Atomization free energy at 298.15 K (kcal/mol): -2066.2045318811