Molecule SMILES: CC12CC(O1)C(=O)C2O
Rotational constants A, B, C (GHz): 2.61266, 1.77061, 1.30482
Dipole moment mu (Debye): 3.4286
Isotropic polarizability alpha (Bohr^3): 67.95
HOMO energy (Hartree): -0.2273
LUMO energy (Hartree): -0.0317
HOMO-LUMO gap (Hartree): 0.1956
Electronic spatial extent r2 (Bohr^2): 988.0434
Zero-point vibrational energy (Hartree): 0.135181
Internal energy at 0 K (Hartree): -458.953576
Internal energy at 298.15 K (Hartree): -458.945596
Enthalpy at 298.15 K (Hartree): -458.944652
Free energy at 298.15 K (Hartree): -458.985809
Heat capacity at 298.15 K (cal/mol K): 30.989
Atomization energy at 0 K (kcal/mol): -1679.8560257071
Atomization energy at 298.15 K (kcal/mol): -1689.9576655891
Atomization enthalpy at 298.15 K (kcal/mol): -1699.4405815971
Atomization free energy at 298.15 K (kcal/mol): -1563.686539555