Molecule SMILES: O=CC12OCC1CC2=O
Rotational constants A, B, C (GHz): 2.09596, 1.80763, 1.33737
Dipole moment mu (Debye): 3.9736
Isotropic polarizability alpha (Bohr^3): 66.63
HOMO energy (Hartree): -0.2424
LUMO energy (Hartree): -0.0527
HOMO-LUMO gap (Hartree): 0.1897
Electronic spatial extent r2 (Bohr^2): 992.9508
Zero-point vibrational energy (Hartree): 0.1103
Internal energy at 0 K (Hartree): -457.741861
Internal energy at 298.15 K (Hartree): -457.733774
Enthalpy at 298.15 K (Hartree): -457.73283
Free energy at 298.15 K (Hartree): -457.775484
Heat capacity at 298.15 K (cal/mol K): 28.741
Atomization energy at 0 K (kcal/mol): -1547.345577686
Atomization energy at 298.15 K (kcal/mol): -1555.602968617
Atomization enthalpy at 298.15 K (kcal/mol): -1563.899892615
Atomization free energy at 298.15 K (kcal/mol): -1445.419290816