Molecule SMILES: O=C1CC2C3OC3C2=C1
Rotational constants A, B, C (GHz): 4.52398, 1.29058, 1.14637
Dipole moment mu (Debye): 3.8702
Isotropic polarizability alpha (Bohr^3): 72.37
HOMO energy (Hartree): -0.2431
LUMO energy (Hartree): -0.054
HOMO-LUMO gap (Hartree): 0.1891
Electronic spatial extent r2 (Bohr^2): 1029.3082
Zero-point vibrational energy (Hartree): 0.113259
Internal energy at 0 K (Hartree): -420.587269
Internal energy at 298.15 K (Hartree): -420.580634
Enthalpy at 298.15 K (Hartree): -420.57969
Free energy at 298.15 K (Hartree): -420.618395
Heat capacity at 298.15 K (cal/mol K): 26.274
Atomization energy at 0 K (kcal/mol): -1587.013559121
Atomization energy at 298.15 K (kcal/mol): -1596.1827206291
Atomization enthalpy at 298.15 K (kcal/mol): -1604.479644627
Atomization free energy at 298.15 K (kcal/mol): -1483.77640595