Molecule SMILES: CC12C(O)CC1CC2O
Rotational constants A, B, C (GHz): 1.90966, 1.6803, 1.56439
Dipole moment mu (Debye): 3.1209
Isotropic polarizability alpha (Bohr^3): 77.71
HOMO energy (Hartree): -0.2394
LUMO energy (Hartree): 0.0578
HOMO-LUMO gap (Hartree): 0.2972
Electronic spatial extent r2 (Bohr^2): 1057.4979
Zero-point vibrational energy (Hartree): 0.182053
Internal energy at 0 K (Hartree): -424.20114
Internal energy at 298.15 K (Hartree): -424.192145
Enthalpy at 298.15 K (Hartree): -424.1912
Free energy at 298.15 K (Hartree): -424.234303
Heat capacity at 298.15 K (cal/mol K): 35.34
Atomization energy at 0 K (kcal/mol): -1971.1952767181
Atomization energy at 298.15 K (kcal/mol): -1984.21483345
Atomization enthalpy at 298.15 K (kcal/mol): -1996.069105969
Atomization free energy at 298.15 K (kcal/mol): -1829.123474064