Molecule SMILES: CCC1COC1=O
Rotational constants A, B, C (GHz): 4.28002, 2.24838, 1.58856
Dipole moment mu (Debye): 3.9218
Isotropic polarizability alpha (Bohr^3): 56.77
HOMO energy (Hartree): -0.2707
LUMO energy (Hartree): 0.0098
HOMO-LUMO gap (Hartree): 0.2805
Electronic spatial extent r2 (Bohr^2): 778.5544
Zero-point vibrational energy (Hartree): 0.125233
Internal energy at 0 K (Hartree): -345.686524
Internal energy at 298.15 K (Hartree): -345.6795
Enthalpy at 298.15 K (Hartree): -345.678556
Free energy at 298.15 K (Hartree): -345.717833
Heat capacity at 298.15 K (cal/mol K): 24.829
Atomization energy at 0 K (kcal/mol): -1456.6504468981
Atomization energy at 298.15 K (kcal/mol): -1465.5742523871
Atomization enthalpy at 298.15 K (kcal/mol): -1473.872431403
Atomization free energy at 298.15 K (kcal/mol): -1358.411402912