Molecule SMILES: CC1OCC=C1C=O
Rotational constants A, B, C (GHz): 3.47289, 1.79113, 1.2671
Dipole moment mu (Debye): 2.9567
Isotropic polarizability alpha (Bohr^3): 69.64
HOMO energy (Hartree): -0.247
LUMO energy (Hartree): -0.0653
HOMO-LUMO gap (Hartree): 0.1817
Electronic spatial extent r2 (Bohr^2): 941.3952
Zero-point vibrational energy (Hartree): 0.129615
Internal energy at 0 K (Hartree): -383.760532
Internal energy at 298.15 K (Hartree): -383.752754
Enthalpy at 298.15 K (Hartree): -383.75181
Free energy at 298.15 K (Hartree): -383.792996
Heat capacity at 298.15 K (cal/mol K): 27.825
Atomization energy at 0 K (kcal/mol): -1599.2430820221
Atomization energy at 298.15 K (kcal/mol): -1608.582925978
Atomization enthalpy at 298.15 K (kcal/mol): -1617.47347349
Atomization free energy at 298.15 K (kcal/mol): -1492.601692526