Molecule SMILES: O=CC12CCC1O2
Rotational constants A, B, C (GHz): 6.38359, 2.15812, 1.87549
Dipole moment mu (Debye): 3.8186
Isotropic polarizability alpha (Bohr^3): 55.65
HOMO energy (Hartree): -0.258
LUMO energy (Hartree): -0.0428
HOMO-LUMO gap (Hartree): 0.2152
Electronic spatial extent r2 (Bohr^2): 677.1994
Zero-point vibrational energy (Hartree): 0.100675
Internal energy at 0 K (Hartree): -344.418857
Internal energy at 298.15 K (Hartree): -344.412632
Enthalpy at 298.15 K (Hartree): -344.411687
Free energy at 298.15 K (Hartree): -344.449038
Heat capacity at 298.15 K (cal/mol K): 22.479
Atomization energy at 0 K (kcal/mol): -1289.029615309
Atomization energy at 298.15 K (kcal/mol): -1296.677695001
Atomization enthalpy at 298.15 K (kcal/mol): -1303.789254498
Atomization free energy at 298.15 K (kcal/mol): -1203.453702943