Molecule SMILES: CC12CC1CC(=O)C2O
Rotational constants A, B, C (GHz): 2.47927, 1.66379, 1.2016
Dipole moment mu (Debye): 2.6591
Isotropic polarizability alpha (Bohr^3): 74.85
HOMO energy (Hartree): -0.2522
LUMO energy (Hartree): -0.0297
HOMO-LUMO gap (Hartree): 0.2224
Electronic spatial extent r2 (Bohr^2): 1074.2342
Zero-point vibrational energy (Hartree): 0.158828
Internal energy at 0 K (Hartree): -423.049424
Internal energy at 298.15 K (Hartree): -423.040989
Enthalpy at 298.15 K (Hartree): -423.040045
Free energy at 298.15 K (Hartree): -423.082088
Heat capacity at 298.15 K (cal/mol K): 32.928
Atomization energy at 0 K (kcal/mol): -1876.3347411881
Atomization energy at 298.15 K (kcal/mol): -1887.9285974721
Atomization enthalpy at 298.15 K (kcal/mol): -1898.5975054901
Atomization free energy at 298.15 K (kcal/mol): -1747.3207733151