Molecule SMILES: CCC1(O)COC(=O)C1
Rotational constants A, B, C (GHz): 3.75997, 1.04273, 0.99149
Dipole moment mu (Debye): 3.3915
Isotropic polarizability alpha (Bohr^3): 70.99
HOMO energy (Hartree): -0.2663
LUMO energy (Hartree): 0.0056
HOMO-LUMO gap (Hartree): 0.2718
Electronic spatial extent r2 (Bohr^2): 1261.7423
Zero-point vibrational energy (Hartree): 0.158292
Internal energy at 0 K (Hartree): -460.214621
Internal energy at 298.15 K (Hartree): -460.205563
Enthalpy at 298.15 K (Hartree): -460.204619
Free energy at 298.15 K (Hartree): -460.248375
Heat capacity at 298.15 K (cal/mol K): 33.945
Atomization energy at 0 K (kcal/mol): -1843.3214926981
Atomization energy at 298.15 K (kcal/mol): -1854.5237833661
Atomization enthalpy at 298.15 K (kcal/mol): -1865.192691384
Atomization free energy at 298.15 K (kcal/mol): -1714.7354859631