Molecule SMILES: O=C1CC2C3CC3C12
Rotational constants A, B, C (GHz): 3.98733, 2.0138, 1.7778
Dipole moment mu (Debye): 2.9468
Isotropic polarizability alpha (Bohr^3): 67.31
HOMO energy (Hartree): -0.2294
LUMO energy (Hartree): -0.0223
HOMO-LUMO gap (Hartree): 0.2071
Electronic spatial extent r2 (Bohr^2): 782.241
Zero-point vibrational energy (Hartree): 0.131145
Internal energy at 0 K (Hartree): -346.565034
Internal energy at 298.15 K (Hartree): -346.558731
Enthalpy at 298.15 K (Hartree): -346.557787
Free energy at 298.15 K (Hartree): -346.595371
Heat capacity at 298.15 K (cal/mol K): 25.4
Atomization energy at 0 K (kcal/mol): -1613.2421803031
Atomization energy at 298.15 K (kcal/mol): -1623.5082275431
Atomization enthalpy at 298.15 K (kcal/mol): -1632.398775055
Atomization free energy at 298.15 K (kcal/mol): -1505.5221028361