Molecule SMILES: CC12CC(OC1=O)C2O
Rotational constants A, B, C (GHz): 2.05842, 1.84886, 1.6577
Dipole moment mu (Debye): 3.525
Isotropic polarizability alpha (Bohr^3): 67.34
HOMO energy (Hartree): -0.263
LUMO energy (Hartree): 0.0038
HOMO-LUMO gap (Hartree): 0.2668
Electronic spatial extent r2 (Bohr^2): 947.8701
Zero-point vibrational energy (Hartree): 0.136123
Internal energy at 0 K (Hartree): -458.985321
Internal energy at 298.15 K (Hartree): -458.97748
Enthalpy at 298.15 K (Hartree): -458.976536
Free energy at 298.15 K (Hartree): -459.017356
Heat capacity at 298.15 K (cal/mol K): 30.477
Atomization energy at 0 K (kcal/mol): -1699.7762989121
Atomization energy at 298.15 K (kcal/mol): -1709.965162545
Atomization enthalpy at 298.15 K (kcal/mol): -1719.4480785531
Atomization free energy at 298.15 K (kcal/mol): -1583.482565978