Molecule SMILES: CC1(C(=O)CCC1=O)O
Rotational constants A, B, C (GHz): 2.12673, 1.76385, 1.29264
Dipole moment mu (Debye): 3.6236
Isotropic polarizability alpha (Bohr^3): 68.39
HOMO energy (Hartree): -0.2426
LUMO energy (Hartree): -0.0546
HOMO-LUMO gap (Hartree): 0.1879
Electronic spatial extent r2 (Bohr^2): 1030.4545
Zero-point vibrational energy (Hartree): 0.133504
Internal energy at 0 K (Hartree): -459.009484
Internal energy at 298.15 K (Hartree): -459.000497
Enthalpy at 298.15 K (Hartree): -458.999553
Free energy at 298.15 K (Hartree): -459.04342
Heat capacity at 298.15 K (cal/mol K): 33.04
Atomization energy at 0 K (kcal/mol): -1714.9387988791
Atomization energy at 298.15 K (kcal/mol): -1724.408537198
Atomization enthalpy at 298.15 K (kcal/mol): -1733.891453206
Atomization free energy at 298.15 K (kcal/mol): -1599.837960554