Molecule SMILES: O=C1CC2OCC=C2C1
Rotational constants A, B, C (GHz): 4.1171, 1.25362, 1.02246
Dipole moment mu (Debye): 2.5245
Isotropic polarizability alpha (Bohr^3): 75.09
HOMO energy (Hartree): -0.2341
LUMO energy (Hartree): -0.0278
HOMO-LUMO gap (Hartree): 0.2063
Electronic spatial extent r2 (Bohr^2): 1129.9097
Zero-point vibrational energy (Hartree): 0.136789
Internal energy at 0 K (Hartree): -421.856305
Internal energy at 298.15 K (Hartree): -421.848981
Enthalpy at 298.15 K (Hartree): -421.848037
Free energy at 298.15 K (Hartree): -421.888449
Heat capacity at 298.15 K (cal/mol K): 28.356
Atomization energy at 0 K (kcal/mol): -1755.4934505311
Atomization energy at 298.15 K (kcal/mol): -1766.007363826
Atomization enthalpy at 298.15 K (kcal/mol): -1775.490279834
Atomization free energy at 298.15 K (kcal/mol): -1639.52413975