Molecule SMILES: CC12CC1OC(=O)C2=O
Rotational constants A, B, C (GHz): 2.68998, 1.7226, 1.19657
Dipole moment mu (Debye): 5.3603
Isotropic polarizability alpha (Bohr^3): 66.12
HOMO energy (Hartree): -0.2548
LUMO energy (Hartree): -0.0815
HOMO-LUMO gap (Hartree): 0.1733
Electronic spatial extent r2 (Bohr^2): 1007.4652
Zero-point vibrational energy (Hartree): 0.11181
Internal energy at 0 K (Hartree): -457.800537
Internal energy at 298.15 K (Hartree): -457.792738
Enthalpy at 298.15 K (Hartree): -457.791793
Free energy at 298.15 K (Hartree): -457.832882
Heat capacity at 298.15 K (cal/mol K): 29.07
Atomization energy at 0 K (kcal/mol): -1584.1652957701
Atomization energy at 298.15 K (kcal/mol): -1592.603409293
Atomization enthalpy at 298.15 K (kcal/mol): -1600.899705782
Atomization free energy at 298.15 K (kcal/mol): -1481.437052398