Molecule SMILES: CCC(C)C1(O)CCC1
Rotational constants A, B, C (GHz): 2.44929, 1.08198, 1.00973
Dipole moment mu (Debye): 1.3385
Isotropic polarizability alpha (Bohr^3): 88.41
HOMO energy (Hartree): -0.2519
LUMO energy (Hartree): 0.067
HOMO-LUMO gap (Hartree): 0.319
Electronic spatial extent r2 (Bohr^2): 1404.5851
Zero-point vibrational energy (Hartree): 0.227301
Internal energy at 0 K (Hartree): -389.490933
Internal energy at 298.15 K (Hartree): -389.480279
Enthalpy at 298.15 K (Hartree): -389.479335
Free energy at 298.15 K (Hartree): -389.526362
Heat capacity at 298.15 K (cal/mol K): 40.478
Atomization energy at 0 K (kcal/mol): -2289.03360529
Atomization energy at 298.15 K (kcal/mol): -2304.5669630761
Atomization enthalpy at 298.15 K (kcal/mol): -2318.793847124
Atomization free energy at 298.15 K (kcal/mol): -2121.8978381581