Molecule SMILES: O=C1CC2OCC2C=C1
Rotational constants A, B, C (GHz): 3.08551, 1.50428, 1.21321
Dipole moment mu (Debye): 4.2938
Isotropic polarizability alpha (Bohr^3): 75.1
HOMO energy (Hartree): -0.2385
LUMO energy (Hartree): -0.0532
HOMO-LUMO gap (Hartree): 0.1853
Electronic spatial extent r2 (Bohr^2): 1033.9709
Zero-point vibrational energy (Hartree): 0.137792
Internal energy at 0 K (Hartree): -421.841317
Internal energy at 298.15 K (Hartree): -421.834094
Enthalpy at 298.15 K (Hartree): -421.83315
Free energy at 298.15 K (Hartree): -421.873322
Heat capacity at 298.15 K (cal/mol K): 27.872
Atomization energy at 0 K (kcal/mol): -1746.0883456391
Atomization energy at 298.15 K (kcal/mol): -1756.6656373431
Atomization enthalpy at 298.15 K (kcal/mol): -1766.148553351
Atomization free energy at 298.15 K (kcal/mol): -1630.031811107