Molecule SMILES: O=C1CC2C3CC3CC12
Rotational constants A, B, C (GHz): 2.79928, 1.62029, 1.44312
Dipole moment mu (Debye): 2.8594
Isotropic polarizability alpha (Bohr^3): 77.61
HOMO energy (Hartree): -0.2364
LUMO energy (Hartree): -0.0188
HOMO-LUMO gap (Hartree): 0.2176
Electronic spatial extent r2 (Bohr^2): 987.7291
Zero-point vibrational energy (Hartree): 0.161111
Internal energy at 0 K (Hartree): -385.898752
Internal energy at 298.15 K (Hartree): -385.891582
Enthalpy at 298.15 K (Hartree): -385.890638
Free energy at 298.15 K (Hartree): -385.930289
Heat capacity at 298.15 K (cal/mol K): 29.306
Atomization energy at 0 K (kcal/mol): -1918.4625579031
Atomization energy at 298.15 K (kcal/mol): -1930.8508405811
Atomization enthalpy at 298.15 K (kcal/mol): -1941.519748599
Atomization free energy at 298.15 K (kcal/mol): -1788.9974110591