Molecule SMILES: CC12CC(C1)C(=O)CC2
Rotational constants A, B, C (GHz): 3.28883, 1.37065, 1.1679
Dipole moment mu (Debye): 3.1645
Isotropic polarizability alpha (Bohr^3): 81.94
HOMO energy (Hartree): -0.2317
LUMO energy (Hartree): -0.0044
HOMO-LUMO gap (Hartree): 0.2272
Electronic spatial extent r2 (Bohr^2): 1125.8658
Zero-point vibrational energy (Hartree): 0.183866
Internal energy at 0 K (Hartree): -387.121822
Internal energy at 298.15 K (Hartree): -387.113665
Enthalpy at 298.15 K (Hartree): -387.112721
Free energy at 298.15 K (Hartree): -387.154278
Heat capacity at 298.15 K (cal/mol K): 32.64
Atomization energy at 0 K (kcal/mol): -2058.0983706191
Atomization energy at 298.15 K (kcal/mol): -2071.6444074021
Atomization enthalpy at 298.15 K (kcal/mol): -2083.49930743
Atomization free energy at 298.15 K (kcal/mol): -1915.838942774