Molecule SMILES: CC1OCC2OC2C1=O
Rotational constants A, B, C (GHz): 2.4562, 1.75914, 1.21397
Dipole moment mu (Debye): 2.7681
Isotropic polarizability alpha (Bohr^3): 68.77
HOMO energy (Hartree): -0.243
LUMO energy (Hartree): -0.0405
HOMO-LUMO gap (Hartree): 0.2024
Electronic spatial extent r2 (Bohr^2): 1034.4146
Zero-point vibrational energy (Hartree): 0.135477
Internal energy at 0 K (Hartree): -458.960394
Internal energy at 298.15 K (Hartree): -458.952462
Enthalpy at 298.15 K (Hartree): -458.951517
Free energy at 298.15 K (Hartree): -458.993167
Heat capacity at 298.15 K (cal/mol K): 29.897
Atomization energy at 0 K (kcal/mol): -1684.1343820691
Atomization energy at 298.15 K (kcal/mol): -1694.2661423831
Atomization enthalpy at 298.15 K (kcal/mol): -1703.7484308821
Atomization free energy at 298.15 K (kcal/mol): -1568.303750777