Molecule SMILES: O=C1OC2CC12
Rotational constants A, B, C (GHz): 9.08323, 3.62121, 3.02005
Dipole moment mu (Debye): 4.1654
Isotropic polarizability alpha (Bohr^3): 42.62
HOMO energy (Hartree): -0.2803
LUMO energy (Hartree): -0.0009
HOMO-LUMO gap (Hartree): 0.2794
Electronic spatial extent r2 (Bohr^2): 436.863
Zero-point vibrational energy (Hartree): 0.073601
Internal energy at 0 K (Hartree): -305.159206
Internal energy at 298.15 K (Hartree): -305.154609
Enthalpy at 298.15 K (Hartree): -305.153665
Free energy at 298.15 K (Hartree): -305.187032
Heat capacity at 298.15 K (cal/mol K): 16.913
Atomization energy at 0 K (kcal/mol): -1030.286946812
Atomization energy at 298.15 K (kcal/mol): -1036.290325415
Atomization enthalpy at 298.15 K (kcal/mol): -1041.624151915
Atomization free energy at 298.15 K (kcal/mol): -965.731330928