Molecule SMILES: CC12C3CC1(C3)OC2=O
Rotational constants A, B, C (GHz): 2.92118, 1.74543, 1.43474
Dipole moment mu (Debye): 4.0999
Isotropic polarizability alpha (Bohr^3): 72.92
HOMO energy (Hartree): -0.2574
LUMO energy (Hartree): -0.0089
HOMO-LUMO gap (Hartree): 0.2485
Electronic spatial extent r2 (Bohr^2): 945.59
Zero-point vibrational energy (Hartree): 0.135188
Internal energy at 0 K (Hartree): -421.724011
Internal energy at 298.15 K (Hartree): -421.716668
Enthalpy at 298.15 K (Hartree): -421.715724
Free energy at 298.15 K (Hartree): -421.755404
Heat capacity at 298.15 K (cal/mol K): 29.497
Atomization energy at 0 K (kcal/mol): -1672.4777748851
Atomization energy at 298.15 K (kcal/mol): -1682.9797655091
Atomization enthalpy at 298.15 K (kcal/mol): -1692.4626815171
Atomization free energy at 298.15 K (kcal/mol): -1556.0372048451