Molecule SMILES: CCC1OC2C1OC2=O
Rotational constants A, B, C (GHz): 3.27577, 1.15195, 1.13748
Dipole moment mu (Debye): 3.9251
Isotropic polarizability alpha (Bohr^3): 68.23
HOMO energy (Hartree): -0.2617
LUMO energy (Hartree): -0.0139
HOMO-LUMO gap (Hartree): 0.2479
Electronic spatial extent r2 (Bohr^2): 1162.702
Zero-point vibrational energy (Hartree): 0.135512
Internal energy at 0 K (Hartree): -458.961246
Internal energy at 298.15 K (Hartree): -458.9532
Enthalpy at 298.15 K (Hartree): -458.952255
Free energy at 298.15 K (Hartree): -458.994416
Heat capacity at 298.15 K (cal/mol K): 29.642
Atomization energy at 0 K (kcal/mol): -1684.6690197371
Atomization energy at 298.15 K (kcal/mol): -1694.729244025
Atomization enthalpy at 298.15 K (kcal/mol): -1704.211532524
Atomization free energy at 298.15 K (kcal/mol): -1569.0875095181