Molecule SMILES: CC(=O)CC12CC(C1)C2
Rotational constants A, B, C (GHz): 3.90344, 1.01836, 0.93877
Dipole moment mu (Debye): 2.493
Isotropic polarizability alpha (Bohr^3): 83.51
HOMO energy (Hartree): -0.242
LUMO energy (Hartree): -0.0103
HOMO-LUMO gap (Hartree): 0.2317
Electronic spatial extent r2 (Bohr^2): 1344.1589
Zero-point vibrational energy (Hartree): 0.181641
Internal energy at 0 K (Hartree): -387.067577
Internal energy at 298.15 K (Hartree): -387.058645
Enthalpy at 298.15 K (Hartree): -387.057701
Free energy at 298.15 K (Hartree): -387.102518
Heat capacity at 298.15 K (cal/mol K): 33.54
Atomization energy at 0 K (kcal/mol): -2024.0591449141
Atomization energy at 298.15 K (kcal/mol): -2037.118862222
Atomization enthalpy at 298.15 K (kcal/mol): -2048.97376225
Atomization free energy at 298.15 K (kcal/mol): -1883.359076934