Molecule SMILES: CC12OCCC1=CCO2
Rotational constants A, B, C (GHz): 2.55448, 1.79865, 1.41259
Dipole moment mu (Debye): 2.7783
Isotropic polarizability alpha (Bohr^3): 77.05
HOMO energy (Hartree): -0.2457
LUMO energy (Hartree): 0.0034
HOMO-LUMO gap (Hartree): 0.2492
Electronic spatial extent r2 (Bohr^2): 999.2349
Zero-point vibrational energy (Hartree): 0.159932
Internal energy at 0 K (Hartree): -423.036282
Internal energy at 298.15 K (Hartree): -423.028354
Enthalpy at 298.15 K (Hartree): -423.027409
Free energy at 298.15 K (Hartree): -423.068688
Heat capacity at 298.15 K (cal/mol K): 30.755
Atomization energy at 0 K (kcal/mol): -1868.0880179101
Atomization energy at 298.15 K (kcal/mol): -1880.0000212571
Atomization enthalpy at 298.15 K (kcal/mol): -1890.668301766
Atomization free energy at 298.15 K (kcal/mol): -1738.912152715