Molecule SMILES: O=C1COCC11CO1
Rotational constants A, B, C (GHz): 3.17436, 2.27662, 1.49675
Dipole moment mu (Debye): 2.1027
Isotropic polarizability alpha (Bohr^3): 57.91
HOMO energy (Hartree): -0.2455
LUMO energy (Hartree): -0.0456
HOMO-LUMO gap (Hartree): 0.1999
Electronic spatial extent r2 (Bohr^2): 812.4807
Zero-point vibrational energy (Hartree): 0.106708
Internal energy at 0 K (Hartree): -419.661676
Internal energy at 298.15 K (Hartree): -419.654827
Enthalpy at 298.15 K (Hartree): -419.653882
Free energy at 298.15 K (Hartree): -419.692987
Heat capacity at 298.15 K (cal/mol K): 25.056
Atomization energy at 0 K (kcal/mol): -1400.8768194691
Atomization energy at 298.15 K (kcal/mol): -1409.021886289
Atomization enthalpy at 298.15 K (kcal/mol): -1416.725814282
Atomization free energy at 298.15 K (kcal/mol): -1306.626850196