Molecule SMILES: O=C1C2CCC3OC1C23
Rotational constants A, B, C (GHz): 2.82617, 1.86847, 1.46089
Dipole moment mu (Debye): 3.6139
Isotropic polarizability alpha (Bohr^3): 70.91
HOMO energy (Hartree): -0.2322
LUMO energy (Hartree): -0.0313
HOMO-LUMO gap (Hartree): 0.2009
Electronic spatial extent r2 (Bohr^2): 920.8744
Zero-point vibrational energy (Hartree): 0.13801
Internal energy at 0 K (Hartree): -421.819727
Internal energy at 298.15 K (Hartree): -421.812917
Enthalpy at 298.15 K (Hartree): -421.811973
Free energy at 298.15 K (Hartree): -421.851349
Heat capacity at 298.15 K (cal/mol K): 26.717
Atomization energy at 0 K (kcal/mol): -1732.5404263291
Atomization energy at 298.15 K (kcal/mol): -1743.3768792501
Atomization enthalpy at 298.15 K (kcal/mol): -1752.8597952581
Atomization free energy at 298.15 K (kcal/mol): -1616.2435558501