Molecule SMILES: CCC12OCC1C2C
Rotational constants A, B, C (GHz): 3.0186, 1.74188, 1.45391
Dipole moment mu (Debye): 1.4681
Isotropic polarizability alpha (Bohr^3): 75.08
HOMO energy (Hartree): -0.2277
LUMO energy (Hartree): 0.0765
HOMO-LUMO gap (Hartree): 0.3042
Electronic spatial extent r2 (Bohr^2): 989.4707
Zero-point vibrational energy (Hartree): 0.176264
Internal energy at 0 K (Hartree): -348.972533
Internal energy at 298.15 K (Hartree): -348.964029
Enthalpy at 298.15 K (Hartree): -348.963084
Free energy at 298.15 K (Hartree): -349.005353
Heat capacity at 298.15 K (cal/mol K): 31.805
Atomization energy at 0 K (kcal/mol): -1868.266230466
Atomization energy at 298.15 K (kcal/mol): -1880.705341373
Atomization enthalpy at 298.15 K (kcal/mol): -1891.967245396
Atomization free energy at 298.15 K (kcal/mol): -1735.362334302