Molecule SMILES: CCC1(O)CC(C)(O)C1
Rotational constants A, B, C (GHz): 3.03263, 1.04611, 0.94236
Dipole moment mu (Debye): 0.3898
Isotropic polarizability alpha (Bohr^3): 82.02
HOMO energy (Hartree): -0.2482
LUMO energy (Hartree): 0.0667
HOMO-LUMO gap (Hartree): 0.3149
Electronic spatial extent r2 (Bohr^2): 1382.714
Zero-point vibrational energy (Hartree): 0.202633
Internal energy at 0 K (Hartree): -425.427418
Internal energy at 298.15 K (Hartree): -425.416976
Enthalpy at 298.15 K (Hartree): -425.416032
Free energy at 298.15 K (Hartree): -425.46203
Heat capacity at 298.15 K (cal/mol K): 40.372
Atomization energy at 0 K (kcal/mol): -2112.8441383061
Atomization energy at 298.15 K (kcal/mol): -2126.732795003
Atomization enthalpy at 298.15 K (kcal/mol): -2139.773687041
Atomization free energy at 298.15 K (kcal/mol): -1958.3106344211