Molecule SMILES: CC12CC(C1)OCC2=O
Rotational constants A, B, C (GHz): 2.40671, 1.92325, 1.30162
Dipole moment mu (Debye): 2.3454
Isotropic polarizability alpha (Bohr^3): 74.78
HOMO energy (Hartree): -0.2433
LUMO energy (Hartree): -0.0153
HOMO-LUMO gap (Hartree): 0.228
Electronic spatial extent r2 (Bohr^2): 1010.3689
Zero-point vibrational energy (Hartree): 0.159401
Internal energy at 0 K (Hartree): -423.037491
Internal energy at 298.15 K (Hartree): -423.029404
Enthalpy at 298.15 K (Hartree): -423.02846
Free energy at 298.15 K (Hartree): -423.070118
Heat capacity at 298.15 K (cal/mol K): 31.406
Atomization energy at 0 K (kcal/mol): -1868.8466762911
Atomization energy at 298.15 K (kcal/mol): -1880.6589057071
Atomization enthalpy at 298.15 K (kcal/mol): -1891.327813725
Atomization free energy at 298.15 K (kcal/mol): -1739.809490585