Molecule SMILES: CCC1OCC(=O)C=C1
Rotational constants A, B, C (GHz): 4.18132, 1.00406, 0.84491
Dipole moment mu (Debye): 3.431
Isotropic polarizability alpha (Bohr^3): 80.06
HOMO energy (Hartree): -0.2342
LUMO energy (Hartree): -0.0564
HOMO-LUMO gap (Hartree): 0.1778
Electronic spatial extent r2 (Bohr^2): 1369.6026
Zero-point vibrational energy (Hartree): 0.158919
Internal energy at 0 K (Hartree): -423.055535
Internal energy at 298.15 K (Hartree): -423.046815
Enthalpy at 298.15 K (Hartree): -423.045871
Free energy at 298.15 K (Hartree): -423.089266
Heat capacity at 298.15 K (cal/mol K): 32.45
Atomization energy at 0 K (kcal/mol): -1880.1694486871
Atomization energy at 298.15 K (kcal/mol): -1891.584464906
Atomization enthalpy at 298.15 K (kcal/mol): -1902.253372924
Atomization free energy at 298.15 K (kcal/mol): -1751.825032917