Molecule SMILES: O=C1CC2C3CC(C1)C23
Rotational constants A, B, C (GHz): 3.02664, 1.61774, 1.36875
Dipole moment mu (Debye): 3.0894
Isotropic polarizability alpha (Bohr^3): 77.7
HOMO energy (Hartree): -0.2346
LUMO energy (Hartree): -0.0086
HOMO-LUMO gap (Hartree): 0.226
Electronic spatial extent r2 (Bohr^2): 992.3036
Zero-point vibrational energy (Hartree): 0.161759
Internal energy at 0 K (Hartree): -385.896407
Internal energy at 298.15 K (Hartree): -385.889367
Enthalpy at 298.15 K (Hartree): -385.888423
Free energy at 298.15 K (Hartree): -385.927895
Heat capacity at 298.15 K (cal/mol K): 28.846
Atomization energy at 0 K (kcal/mol): -1916.9910492981
Atomization energy at 298.15 K (kcal/mol): -1929.460908146
Atomization enthalpy at 298.15 K (kcal/mol): -1940.129816164
Atomization free energy at 298.15 K (kcal/mol): -1787.495154513