Molecule SMILES: CC12C(O)C1CC2(C)O
Rotational constants A, B, C (GHz): 2.13856, 1.61662, 1.36724
Dipole moment mu (Debye): 1.5101
Isotropic polarizability alpha (Bohr^3): 78.68
HOMO energy (Hartree): -0.2352
LUMO energy (Hartree): 0.0723
HOMO-LUMO gap (Hartree): 0.3076
Electronic spatial extent r2 (Bohr^2): 1088.9369
Zero-point vibrational energy (Hartree): 0.18014
Internal energy at 0 K (Hartree): -424.199207
Internal energy at 298.15 K (Hartree): -424.189536
Enthalpy at 298.15 K (Hartree): -424.188592
Free energy at 298.15 K (Hartree): -424.232513
Heat capacity at 298.15 K (cal/mol K): 37.717
Atomization energy at 0 K (kcal/mol): -1969.9823018211
Atomization energy at 298.15 K (kcal/mol): -1982.577662469
Atomization enthalpy at 298.15 K (kcal/mol): -1994.432562497
Atomization free energy at 298.15 K (kcal/mol): -1828.000232954