Molecule SMILES: CCC1C2OC1C2O
Rotational constants A, B, C (GHz): 3.86309, 1.44811, 1.25552
Dipole moment mu (Debye): 1.7124
Isotropic polarizability alpha (Bohr^3): 68.17
HOMO energy (Hartree): -0.2382
LUMO energy (Hartree): 0.0633
HOMO-LUMO gap (Hartree): 0.3014
Electronic spatial extent r2 (Bohr^2): 1028.0581
Zero-point vibrational energy (Hartree): 0.152836
Internal energy at 0 K (Hartree): -384.86683
Internal energy at 298.15 K (Hartree): -384.858937
Enthalpy at 298.15 K (Hartree): -384.857992
Free energy at 298.15 K (Hartree): -384.899069
Heat capacity at 298.15 K (cal/mol K): 29.867
Atomization energy at 0 K (kcal/mol): -1665.6034137901
Atomization energy at 298.15 K (kcal/mol): -1676.6481996991
Atomization enthalpy at 298.15 K (kcal/mol): -1686.724111712
Atomization free energy at 298.15 K (kcal/mol): -1545.449872997