Molecule SMILES: OC1C2CC1(O)CC2=O
Rotational constants A, B, C (GHz): 2.84508, 1.51096, 1.22089
Dipole moment mu (Debye): 3.0614
Isotropic polarizability alpha (Bohr^3): 68.09
HOMO energy (Hartree): -0.2401
LUMO energy (Hartree): -0.0131
HOMO-LUMO gap (Hartree): 0.227
Electronic spatial extent r2 (Bohr^2): 1025.6148
Zero-point vibrational energy (Hartree): 0.135769
Internal energy at 0 K (Hartree): -458.964578
Internal energy at 298.15 K (Hartree): -458.956744
Enthalpy at 298.15 K (Hartree): -458.9558
Free energy at 298.15 K (Hartree): -458.996458
Heat capacity at 298.15 K (cal/mol K): 31.262
Atomization energy at 0 K (kcal/mol): -1686.7598797251
Atomization energy at 298.15 K (kcal/mol): -1696.9531359211
Atomization enthalpy at 298.15 K (kcal/mol): -1706.4360519291
Atomization free energy at 298.15 K (kcal/mol): -1570.368882896