Molecule SMILES: OCC12OC1C(=O)C=C2
Rotational constants A, B, C (GHz): 4.3451, 1.1353, 1.00424
Dipole moment mu (Debye): 2.2231
Isotropic polarizability alpha (Bohr^3): 67.03
HOMO energy (Hartree): -0.249
LUMO energy (Hartree): -0.075
HOMO-LUMO gap (Hartree): 0.1739
Electronic spatial extent r2 (Bohr^2): 1143.2102
Zero-point vibrational energy (Hartree): 0.112007
Internal energy at 0 K (Hartree): -457.753802
Internal energy at 298.15 K (Hartree): -457.746007
Enthalpy at 298.15 K (Hartree): -457.745063
Free energy at 298.15 K (Hartree): -457.786424
Heat capacity at 298.15 K (cal/mol K): 29.132
Atomization energy at 0 K (kcal/mol): -1554.8386626551
Atomization energy at 298.15 K (kcal/mol): -1563.2792862141
Atomization enthalpy at 298.15 K (kcal/mol): -1571.5762102121
Atomization free energy at 298.15 K (kcal/mol): -1452.2842392761