Molecule SMILES: C1COCC1(C=O)C=O
Rotational constants A, B, C (GHz): 2.31503, 1.44573, 1.1612
Dipole moment mu (Debye): 2.8358
Isotropic polarizability alpha (Bohr^3): 69.15
HOMO energy (Hartree): -0.2579
LUMO energy (Hartree): -0.0401
HOMO-LUMO gap (Hartree): 0.2178
Electronic spatial extent r2 (Bohr^2): 1101.0389
Zero-point vibrational energy (Hartree): 0.134545
Internal energy at 0 K (Hartree): -458.977926
Internal energy at 298.15 K (Hartree): -458.969188
Enthalpy at 298.15 K (Hartree): -458.968244
Free energy at 298.15 K (Hartree): -459.012772
Heat capacity at 298.15 K (cal/mol K): 30.603
Atomization energy at 0 K (kcal/mol): -1695.1358698571
Atomization energy at 298.15 K (kcal/mol): -1704.761857917
Atomization enthalpy at 298.15 K (kcal/mol): -1714.244773925
Atomization free energy at 298.15 K (kcal/mol): -1580.606064722