Molecule SMILES: OCC1(O)C=CCC1=O
Rotational constants A, B, C (GHz): 2.54769, 1.44931, 1.16531
Dipole moment mu (Debye): 2.813
Isotropic polarizability alpha (Bohr^3): 69.82
HOMO energy (Hartree): -0.239
LUMO energy (Hartree): -0.0284
HOMO-LUMO gap (Hartree): 0.2106
Electronic spatial extent r2 (Bohr^2): 1093.4213
Zero-point vibrational energy (Hartree): 0.134424
Internal energy at 0 K (Hartree): -458.977459
Internal energy at 298.15 K (Hartree): -458.968616
Enthalpy at 298.15 K (Hartree): -458.967671
Free energy at 298.15 K (Hartree): -459.011209
Heat capacity at 298.15 K (cal/mol K): 32.832
Atomization energy at 0 K (kcal/mol): -1694.8428231541
Atomization energy at 298.15 K (kcal/mol): -1704.402922769
Atomization enthalpy at 298.15 K (kcal/mol): -1713.885211268
Atomization free energy at 298.15 K (kcal/mol): -1579.6252681551