Molecule SMILES: CC12OCC(C=C1)C2=O
Rotational constants A, B, C (GHz): 2.2834, 1.9556, 1.71337
Dipole moment mu (Debye): 2.3684
Isotropic polarizability alpha (Bohr^3): 72.76
HOMO energy (Hartree): -0.228
LUMO energy (Hartree): -0.012
HOMO-LUMO gap (Hartree): 0.216
Electronic spatial extent r2 (Bohr^2): 912.2431
Zero-point vibrational energy (Hartree): 0.13619
Internal energy at 0 K (Hartree): -421.841499
Internal energy at 298.15 K (Hartree): -421.833949
Enthalpy at 298.15 K (Hartree): -421.833004
Free energy at 298.15 K (Hartree): -421.873161
Heat capacity at 298.15 K (cal/mol K): 29.599
Atomization energy at 0 K (kcal/mol): -1746.2025522771
Atomization energy at 298.15 K (kcal/mol): -1756.5746485381
Atomization enthalpy at 298.15 K (kcal/mol): -1766.056937037
Atomization free energy at 298.15 K (kcal/mol): -1629.9307821581