Molecule SMILES: O=CC12CCC3C1CC23
Rotational constants A, B, C (GHz): 2.79842, 1.72043, 1.23472
Dipole moment mu (Debye): 2.8994
Isotropic polarizability alpha (Bohr^3): 79.85
HOMO energy (Hartree): -0.2432
LUMO energy (Hartree): -0.024
HOMO-LUMO gap (Hartree): 0.2192
Electronic spatial extent r2 (Bohr^2): 1029.861
Zero-point vibrational energy (Hartree): 0.161177
Internal energy at 0 K (Hartree): -385.866355
Internal energy at 298.15 K (Hartree): -385.859162
Enthalpy at 298.15 K (Hartree): -385.858218
Free energy at 298.15 K (Hartree): -385.897983
Heat capacity at 298.15 K (cal/mol K): 28.894
Atomization energy at 0 K (kcal/mol): -1898.13314883
Atomization energy at 298.15 K (kcal/mol): -1910.5069988011
Atomization enthalpy at 298.15 K (kcal/mol): -1921.175906819
Atomization free energy at 298.15 K (kcal/mol): -1768.725105305