Molecule SMILES: CCC1(O)C2OC1C2O
Rotational constants A, B, C (GHz): 2.87426, 1.38068, 1.10693
Dipole moment mu (Debye): 3.0273
Isotropic polarizability alpha (Bohr^3): 71.41
HOMO energy (Hartree): -0.2439
LUMO energy (Hartree): 0.0434
HOMO-LUMO gap (Hartree): 0.2873
Electronic spatial extent r2 (Bohr^2): 1144.1721
Zero-point vibrational energy (Hartree): 0.157589
Internal energy at 0 K (Hartree): -460.089899
Internal energy at 298.15 K (Hartree): -460.081264
Enthalpy at 298.15 K (Hartree): -460.08032
Free energy at 298.15 K (Hartree): -460.122847
Heat capacity at 298.15 K (cal/mol K): 33.924
Atomization energy at 0 K (kcal/mol): -1765.0573152001
Atomization energy at 298.15 K (kcal/mol): -1776.525042175
Atomization enthalpy at 298.15 K (kcal/mol): -1787.193950193
Atomization free energy at 298.15 K (kcal/mol): -1635.9655362111