Molecule SMILES: OC1CC2(CC12O)C=O
Rotational constants A, B, C (GHz): 2.74421, 1.29358, 1.06941
Dipole moment mu (Debye): 3.3637
Isotropic polarizability alpha (Bohr^3): 71.28
HOMO energy (Hartree): -0.242
LUMO energy (Hartree): -0.0198
HOMO-LUMO gap (Hartree): 0.2222
Electronic spatial extent r2 (Bohr^2): 1142.4928
Zero-point vibrational energy (Hartree): 0.133464
Internal energy at 0 K (Hartree): -458.938643
Internal energy at 298.15 K (Hartree): -458.929621
Enthalpy at 298.15 K (Hartree): -458.928677
Free energy at 298.15 K (Hartree): -458.972352
Heat capacity at 298.15 K (cal/mol K): 33.192
Atomization energy at 0 K (kcal/mol): -1670.4854338101
Atomization energy at 298.15 K (kcal/mol): -1679.933209314
Atomization enthalpy at 298.15 K (kcal/mol): -1689.416125322
Atomization free energy at 298.15 K (kcal/mol): -1555.2421509421