Molecule SMILES: O=C1CC23CC4C2CC134
Rotational constants A, B, C (GHz): 3.14327, 1.7145, 1.55111
Dipole moment mu (Debye): 2.7136
Isotropic polarizability alpha (Bohr^3): 77.54
HOMO energy (Hartree): -0.2397
LUMO energy (Hartree): -0.031
HOMO-LUMO gap (Hartree): 0.2087
Electronic spatial extent r2 (Bohr^2): 912.1956
Zero-point vibrational energy (Hartree): 0.136121
Internal energy at 0 K (Hartree): -384.565508
Internal energy at 298.15 K (Hartree): -384.558802
Enthalpy at 298.15 K (Hartree): -384.557858
Free energy at 298.15 K (Hartree): -384.596494
Heat capacity at 298.15 K (cal/mol K): 27.577
Atomization energy at 0 K (kcal/mol): -1709.6915686211
Atomization energy at 298.15 K (kcal/mol): -1720.593909987
Atomization enthalpy at 298.15 K (kcal/mol): -1730.076825995
Atomization free energy at 298.15 K (kcal/mol): -1593.2516260901