Molecule SMILES: CC1C2C3CC3C(=O)C12
Rotational constants A, B, C (GHz): 2.1594, 1.82819, 1.42625
Dipole moment mu (Debye): 3.2133
Isotropic polarizability alpha (Bohr^3): 78.61
HOMO energy (Hartree): -0.2319
LUMO energy (Hartree): -0.0205
HOMO-LUMO gap (Hartree): 0.2114
Electronic spatial extent r2 (Bohr^2): 1016.763
Zero-point vibrational energy (Hartree): 0.160804
Internal energy at 0 K (Hartree): -385.882193
Internal energy at 298.15 K (Hartree): -385.874529
Enthalpy at 298.15 K (Hartree): -385.873585
Free energy at 298.15 K (Hartree): -385.914193
Heat capacity at 298.15 K (cal/mol K): 30.663
Atomization energy at 0 K (kcal/mol): -1908.071636372
Atomization energy at 298.15 K (kcal/mol): -1920.1499296041
Atomization enthalpy at 298.15 K (kcal/mol): -1930.818837622
Atomization free energy at 298.15 K (kcal/mol): -1778.8970261951