Molecule SMILES: O=CCC1C2OC2C1=O
Rotational constants A, B, C (GHz): 3.24464, 1.11067, 0.90539
Dipole moment mu (Debye): 3.902
Isotropic polarizability alpha (Bohr^3): 66.07
HOMO energy (Hartree): -0.2508
LUMO energy (Hartree): -0.0459
HOMO-LUMO gap (Hartree): 0.2049
Electronic spatial extent r2 (Bohr^2): 1227.3258
Zero-point vibrational energy (Hartree): 0.109961
Internal energy at 0 K (Hartree): -457.73578
Internal energy at 298.15 K (Hartree): -457.727545
Enthalpy at 298.15 K (Hartree): -457.726601
Free energy at 298.15 K (Hartree): -457.769871
Heat capacity at 298.15 K (cal/mol K): 28.999
Atomization energy at 0 K (kcal/mol): -1543.5296954571
Atomization energy at 298.15 K (kcal/mol): -1551.6942150561
Atomization enthalpy at 298.15 K (kcal/mol): -1559.9911390541
Atomization free energy at 298.15 K (kcal/mol): -1441.897082799