Molecule SMILES: O=C1CC2CC3CC3C12
Rotational constants A, B, C (GHz): 2.96562, 1.60027, 1.29255
Dipole moment mu (Debye): 2.9923
Isotropic polarizability alpha (Bohr^3): 77.78
HOMO energy (Hartree): -0.2312
LUMO energy (Hartree): -0.0167
HOMO-LUMO gap (Hartree): 0.2145
Electronic spatial extent r2 (Bohr^2): 1020.0823
Zero-point vibrational energy (Hartree): 0.161051
Internal energy at 0 K (Hartree): -385.896969
Internal energy at 298.15 K (Hartree): -385.889735
Enthalpy at 298.15 K (Hartree): -385.888791
Free energy at 298.15 K (Hartree): -385.92869
Heat capacity at 298.15 K (cal/mol K): 29.378
Atomization energy at 0 K (kcal/mol): -1917.3437093561
Atomization energy at 298.15 K (kcal/mol): -1929.691831458
Atomization enthalpy at 298.15 K (kcal/mol): -1940.360739476
Atomization free energy at 298.15 K (kcal/mol): -1787.994024168