Molecule SMILES: c1c(con1)OC2CC2
Rotational constants A, B, C (GHz): 5.38483, 0.95908, 0.85478
Dipole moment mu (Debye): 3.7538
Isotropic polarizability alpha (Bohr^3): 70.56
HOMO energy (Hartree): -0.2331
LUMO energy (Hartree): -0.0087
HOMO-LUMO gap (Hartree): 0.2244
Electronic spatial extent r2 (Bohr^2): 1310.5682
Zero-point vibrational energy (Hartree): 0.124431
Internal energy at 0 K (Hartree): -437.842802
Internal energy at 298.15 K (Hartree): -437.835219
Enthalpy at 298.15 K (Hartree): -437.834275
Free energy at 298.15 K (Hartree): -437.875863
Heat capacity at 298.15 K (cal/mol K): 28.262
Atomization energy at 0 K (kcal/mol): -1598.4160251601
Atomization energy at 298.15 K (kcal/mol): -1607.878233371
Atomization enthalpy at 298.15 K (kcal/mol): -1616.768153374
Atomization free energy at 298.15 K (kcal/mol): -1489.399514099