Molecule SMILES: CC12OCC=C1CC2O
Rotational constants A, B, C (GHz): 2.85688, 1.52079, 1.25951
Dipole moment mu (Debye): 2.3658
Isotropic polarizability alpha (Bohr^3): 78.13
HOMO energy (Hartree): -0.227
LUMO energy (Hartree): 0.0042
HOMO-LUMO gap (Hartree): 0.2311
Electronic spatial extent r2 (Bohr^2): 1059.9516
Zero-point vibrational energy (Hartree): 0.158388
Internal energy at 0 K (Hartree): -422.996752
Internal energy at 298.15 K (Hartree): -422.988254
Enthalpy at 298.15 K (Hartree): -422.98731
Free energy at 298.15 K (Hartree): -423.029338
Heat capacity at 298.15 K (cal/mol K): 32.934
Atomization energy at 0 K (kcal/mol): -1843.2825871401
Atomization energy at 298.15 K (kcal/mol): -1854.836910357
Atomization enthalpy at 298.15 K (kcal/mol): -1865.505818375
Atomization free energy at 298.15 K (kcal/mol): -1714.219673565