Molecule SMILES: CC1OC2CC(O1)C2=O
Rotational constants A, B, C (GHz): 3.0675, 1.40414, 1.40352
Dipole moment mu (Debye): 1.6783
Isotropic polarizability alpha (Bohr^3): 68.69
HOMO energy (Hartree): -0.243
LUMO energy (Hartree): -0.0367
HOMO-LUMO gap (Hartree): 0.2063
Electronic spatial extent r2 (Bohr^2): 1012.8568
Zero-point vibrational energy (Hartree): 0.135669
Internal energy at 0 K (Hartree): -458.952717
Internal energy at 298.15 K (Hartree): -458.945135
Enthalpy at 298.15 K (Hartree): -458.944191
Free energy at 298.15 K (Hartree): -458.984575
Heat capacity at 298.15 K (cal/mol K): 29.586
Atomization energy at 0 K (kcal/mol): -1679.3169954761
Atomization energy at 298.15 K (kcal/mol): -1689.6683839401
Atomization enthalpy at 298.15 K (kcal/mol): -1699.151299948
Atomization free energy at 298.15 K (kcal/mol): -1562.912193449