Molecule SMILES: COC1CC2OC1C2=O
Rotational constants A, B, C (GHz): 2.91992, 1.36506, 1.17286
Dipole moment mu (Debye): 3.5147
Isotropic polarizability alpha (Bohr^3): 68.47
HOMO energy (Hartree): -0.2499
LUMO energy (Hartree): -0.0156
HOMO-LUMO gap (Hartree): 0.2343
Electronic spatial extent r2 (Bohr^2): 1096.8419
Zero-point vibrational energy (Hartree): 0.13547
Internal energy at 0 K (Hartree): -458.933193
Internal energy at 298.15 K (Hartree): -458.925255
Enthalpy at 298.15 K (Hartree): -458.924311
Free energy at 298.15 K (Hartree): -458.966028
Heat capacity at 298.15 K (cal/mol K): 29.616
Atomization energy at 0 K (kcal/mol): -1667.0655097601
Atomization energy at 298.15 K (kcal/mol): -1677.1935050201
Atomization enthalpy at 298.15 K (kcal/mol): -1686.676421028
Atomization free energy at 298.15 K (kcal/mol): -1551.273784026