Molecule SMILES: O=CC1C2CC3CC3C12
Rotational constants A, B, C (GHz): 2.86778, 1.36374, 1.22283
Dipole moment mu (Debye): 3.5453
Isotropic polarizability alpha (Bohr^3): 79.31
HOMO energy (Hartree): -0.2402
LUMO energy (Hartree): -0.0228
HOMO-LUMO gap (Hartree): 0.2175
Electronic spatial extent r2 (Bohr^2): 1093.5587
Zero-point vibrational energy (Hartree): 0.160814
Internal energy at 0 K (Hartree): -385.871431
Internal energy at 298.15 K (Hartree): -385.863901
Enthalpy at 298.15 K (Hartree): -385.862957
Free energy at 298.15 K (Hartree): -385.903701
Heat capacity at 298.15 K (cal/mol K): 29.874
Atomization energy at 0 K (kcal/mol): -1901.318384514
Atomization energy at 298.15 K (kcal/mol): -1913.4807639521
Atomization enthalpy at 298.15 K (kcal/mol): -1924.14967197
Atomization free energy at 298.15 K (kcal/mol): -1772.313201767