Molecule SMILES: CC1=CCC(=O)OCC1
Rotational constants A, B, C (GHz): 3.07324, 1.23142, 0.96524
Dipole moment mu (Debye): 4.6084
Isotropic polarizability alpha (Bohr^3): 78.32
HOMO energy (Hartree): -0.2373
LUMO energy (Hartree): 0.0027
HOMO-LUMO gap (Hartree): 0.24
Electronic spatial extent r2 (Bohr^2): 1242.7037
Zero-point vibrational energy (Hartree): 0.15946
Internal energy at 0 K (Hartree): -423.066138
Internal energy at 298.15 K (Hartree): -423.057429
Enthalpy at 298.15 K (Hartree): -423.056485
Free energy at 298.15 K (Hartree): -423.09989
Heat capacity at 298.15 K (cal/mol K): 32.413
Atomization energy at 0 K (kcal/mol): -1886.8229266141
Atomization energy at 298.15 K (kcal/mol): -1898.2448454321
Atomization enthalpy at 298.15 K (kcal/mol): -1908.9137534501
Atomization free energy at 298.15 K (kcal/mol): -1758.4916885331